Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF190 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5028,2.2971,1.8183;3.6457,-2.4796,-1.6301;-2.522,-1.2299,-1.1893;-1.3542,-2.4722,-1.6303;-1.5021,-3.0283,-2.3991;1.3056,2.2368,1.6206;.3694,2.4349,1.8015;-1.1208,-3.069,-.8844;1.3384,1.2659,1.5582;2.7358,-2.6892,-1.4109;2.1919,-1.9197,-1.681;-3.0102,-.4924,-.7693;-3.9467,-.6836,-.8573;-.6226,-4.0027,.5211;-.6369,-4.9534,.3828;-2.3158,-.4317,.8542;.5257,2.0062,-2.1691;-.4037,2.1021,-1.8133;1.3521,2.5953,-1.3772;.8102,-.4673,1.0173;-.1383,-.5056,1.2902;1.2292,-1.2945,1.3012;-1.792,-.3911,1.6807;-2.0278,-1.2073,2.1789;.7142,1.0437,-2.1822;.9067,-.676,-1.6622;.1233,-1.2177,-1.8522;.8759,-.5369,-.6847;-2.2889,-2.8527,2.547;-2.2203,-3.2472,3.4176;-1.7519,-3.3878,1.9418;2.0536,3.063,-.6395;1.7749,2.7909,.3116;2.0913,4.0495,-.7271;2.1225,5.7022,-.8774;2.9246,6.1526,-.6024;1.8744,6.086,-1.7219;-1.8425,2.1765,-1.0655;-1.7888,2.3748,-.1177;-2.3503,1.3562,-1.1301;1.8431,-3.1454,.9908;2.4624,-3.5958,1.57;-2.0379,2.825,2.4148;2.2907,-3.0271,.1055;-1.7041,1.3565,1.9995;.315,-3.763,.7345; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521544/Gau-250748.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521544/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF190/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF190 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 4 4 6 6 6 8 9 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 25 26 26 29 29 32 32 34 35 35 38 38 41 41 41 7 39 43 45 10 4 12 5 8 7 9 33 14 20 11 44 26 13 16 15 31 46 23 18 19 25 38 32 21 22 28 23 24 45 29 26 27 28 30 31 33 34 35 36 37 39 40 42 44 46 1.8773 1.9585 0.9596 0.9788 0.9592 1.761 0.9792 0.9604 0.9834 0.9739 0.9734 1.4969 1.7593 1.891 0.9803 1.616 1.7885 0.9599 1.7667 0.9608 1.9162 0.991 0.9793 0.9998 1.2873 0.9808 1.6233 1.1202 0.9877 0.9697 1.7046 1.7031 0.9849 1.7787 1.7062 1.8069 0.9712 0.9878 0.9583 0.9701 1.0278 0.991 1.6599 0.9601 0.9602 0.9698 0.9669 0.9601 0.9991 1.668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 7 39 39 43 3 3 5 7 7 9 1 6 2 2 11 10 3 3 13 8 8 8 15 15 31 18 18 19 9 9 9 21 21 22 16 16 16 21 21 24 23 17 11 11 11 25 25 27 24 24 30 14 19 19 33 34 34 36 18 18 39 42 42 44 1 1 1 1 1 1 1 4 4 4 6 6 6 7 9 10 10 10 11 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 25 26 26 26 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 38 41 41 41 45 39 43 45 43 45 45 5 8 8 9 33 33 6 20 11 44 44 26 13 16 16 15 31 46 31 46 46 19 25 25 21 22 28 22 28 28 21 24 45 24 45 45 29 26 25 27 28 27 28 28 30 31 31 29 33 34 34 36 37 37 39 40 40 44 46 46 23 97.6952 121.4216 106.0965 120.7446 101.0175 107.3856 120.4523 113.306 106.9998 104.3119 112.8656 107.6124 160.9808 157.3823 106.96 121.4289 105.6622 160.3241 107.2818 102.9486 118.3331 113.9487 104.7792 108.1499 114.5463 106.5288 108.6826 109.5102 106.1089 109.5049 102.9908 125.266 108.1941 107.5147 108.1405 103.9339 108.8452 105.3422 102.6217 107.0184 93.3904 137.3419 160.9038 161.909 137.3336 100.9407 97.5105 112.8653 98.4788 104.3023 125.5913 108.2155 107.4648 164.9856 109.2152 112.4121 110.8292 117.1852 118.2117 106.277 114.2316 113.3138 105.5373 107.5304 120.6612 108.5503 157.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 4 4 12 17 17 20 20 6 32 1 10 14 4 4 12 17 17 20 20 6 32 1 10 14 3 8 16 18 19 21 28 33 34 39 44 46 3 8 16 18 19 21 28 33 34 39 44 46 12 14 23 38 32 23 26 32 35 38 41 41 12 14 23 38 32 23 26 32 35 38 41 41 6 1 2 4 1 4 2 2 43 2 3 1 6 1 2 4 1 4 2 2 43 2 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1588 171.3705 177.4423 177.3876 180.8999 177.1299 174.3986 179.1848 166.9759 168.4899 173.1556 185.9601 182.8534 176.779 173.3177 177.6638 186.6581 174.6663 175.5437 180.7955 172.473 181.3007 184.7767 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 39 43 45 7 7 43 43 45 45 7 39 43 5 5 8 8 3 3 3 5 5 5 9 33 7 33 7 7 9 9 6 6 6 2 44 2 2 11 11 10 10 10 3 3 3 13 13 13 8 15 46 8 8 15 15 31 31 18 18 25 25 19 19 25 25 18 19 9 9 9 22 22 22 28 28 28 9 9 9 21 21 21 22 22 22 16 21 45 16 21 24 23 23 17 17 17 24 30 19 19 33 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 25 25 25 29 29 32 32 32 32 7 7 7 38 38 38 38 38 38 45 45 45 12 12 12 12 14 14 14 14 14 14 7 7 9 9 32 32 32 32 20 20 20 11 11 41 41 41 41 26 26 26 23 23 23 23 23 23 31 31 31 41 41 41 41 41 41 32 32 32 32 38 38 38 38 25 25 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 45 45 45 29 29 26 26 26 31 31 35 35 35 35 6 6 6 18 40 18 40 18 40 23 23 23 13 16 13 16 15 31 46 15 31 46 1 1 20 20 19 34 19 34 21 22 28 26 26 42 46 42 46 25 27 28 21 24 45 21 24 45 29 29 29 42 44 42 44 42 44 33 34 33 34 39 40 39 40 26 26 16 24 45 16 24 45 16 24 45 11 25 27 11 25 27 11 25 27 29 29 29 1 1 1 30 31 11 27 28 14 14 36 37 36 37 -59.9346 166.6679 43.9346 5.8818 125.3483 141.8598 -98.6736 -101.2429 18.2237 -68.7453 32.6846 160.0363 37.8966 161.9507 -92.3581 31.696 132.2299 5.4491 -109.4273 -4.8061 -131.5868 113.5367 -30.2826 86.2357 46.361 -73.7533 -55.9476 68.3074 56.9804 -178.7647 -54.255 -177.035 60.086 -143.0768 -12.4087 -34.6752 -168.3143 -155.2389 71.122 147.8445 -69.6248 36.592 45.0665 -68.0789 141.6015 163.3594 50.214 -100.1056 -37.9822 -163.5739 77.4404 -165.7518 -39.7833 -43.0988 82.8698 83.4442 -150.5873 43.7448 -79.4152 -71.2688 165.5712 -18.7327 -137.8271 97.1375 -21.9569 -53.876 64.2288 113.6104 -132.209 9.8634 -111.8282 2.3524 144.4248 1.0697 115.2503 -102.6773 115.9158 -24.8332 -141.7109 -132.3296 86.9214 -29.9563 -19.2115 -159.9605 83.1619 53.0105 -62.7281 -177.781 -56.8405 53.3326 173.1325 151.4262 22.813 -125.2908 95.1164 -14.3912 -9.6812 -147.9134 -153.3254 -23.7873 84.5908 -145.8712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 516 A 788 531 1441.4041668399 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.48D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 43 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00092 0.00152 0.00261 0.00307 0.00309 0.00373 0.00422 0.00450 0.00453 0.00498 0.00527 0.00573 0.00670 0.00707 0.00772 0.00809 0.00875 0.01057 0.01155 0.01279 0.01379 0.01572 0.01626 0.01766 0.01851 0.01904 0.02008 0.02115 0.02247 0.02504 0.02546 0.02716 0.02767 0.02867 0.03074 0.03154 0.03462 0.03593 0.03922 0.04106 0.04242 0.04354 0.04387 0.04744 0.04969 0.05150 0.05271 0.05321 0.05377 0.05581 0.05656 0.05813 0.06010 0.06060 0.06234 0.06327 0.06393 0.06541 0.06614 0.06846 0.06987 0.07118 0.07252 0.07477 0.07681 0.07748 0.07848 0.08010 0.08253 0.08433 0.08486 0.08646 0.08696 0.08886 0.09063 0.09352 0.09580 0.10176 0.10325 0.10615 0.11046 0.11124 0.11594 0.12037 0.12139 0.12307 0.12665 0.12736 0.14077 0.14659 0.15070 0.15719 0.15865 0.16653 0.17293 0.18234 0.19401 0.19679 0.20321 0.29997 0.40000 0.42735 0.43651 0.45376 0.46722 0.47344 0.48496 0.48798 0.49038 0.49379 0.49743 0.49876 0.50195 0.51077 0.51542 0.52011 0.52744 0.53123 0.53146 0.53700 0.54162 0.55048 0.55290 0.55377 0.55438 0.55504 0.55564 0.55651 0.55992 0.56396 0.98511 -2.59060568e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 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1.74305 1.87381 2.08810 1.99178 1.86076 1.81914 2.02968 1.93184 2.81522 2.77455 1.88703 2.27543 1.90304 2.74096 1.87102 1.82526 2.12832 1.99647 1.84735 1.91642 2.01618 1.85197 1.82758 1.90121 1.82982 1.92335 1.80689 2.22426 1.82244 1.87714 1.90613 1.81348 1.91904 1.84090 1.85534 1.80169 1.61259 2.38994 2.75564 2.81037 2.30628 1.80553 1.69948 2.00751 1.73825 1.81721 2.37706 2.01322 1.88999 2.83245 1.88182 1.98802 1.96058 2.14176 2.18638 1.86396 2.06215 2.00619 1.84721 1.87838 2.12276 1.89190 2.69956 2.90750 3.03518 2.94157 3.07203 3.06636 3.12208 3.06536 3.00540 3.14391 2.91407 2.84867 2.99037 3.22674 3.19899 3.03669 3.00952 3.08096 3.27133 3.06504 3.04729 3.12716 3.01639 3.15592 3.20711 -1.04092 2.92142 0.73065 0.03052 2.19316 2.36883 -1.75171 -1.86664 0.29600 -1.15791 0.53040 2.79005 0.51804 2.79155 -1.75424 0.51928 2.33642 0.07850 -1.86444 -0.04923 -2.30715 2.03309 -0.50840 1.62308 0.76320 -1.43150 -1.02552 1.17840 1.00285 -3.07642 -0.86079 -3.04404 1.13392 -2.86743 -0.31053 -0.28641 -2.64844 -2.65460 1.26655 2.62343 -1.15685 0.70174 0.78668 -1.11742 2.45848 2.92602 1.02193 -1.68536 -0.94394 3.11095 1.08093 -2.99676 -0.76991 -0.82172 1.40513 1.35505 -2.70129 0.70949 -1.46889 -1.26382 2.84099 -0.28686 -2.44382 1.72747 -0.42948 -0.83665 1.20666 1.95615 -2.35896 0.08030 -1.91157 0.05651 2.49577 0.05890 2.02697 -1.81695 1.94295 -0.41676 -2.51035 -2.39835 1.52512 -0.56847 -0.41431 -2.77402 1.41558 1.14599 -0.86800 -2.75858 -0.98845 0.95930 2.92007 -3.01568 0.03188 -2.18146 1.65444 -0.27597 0.24514 -2.96495 -2.49507 0.14276 1.63848 -2.00688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000013 0.001483 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.112788e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 4 4 6 6 6 8 9 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 25 26 26 29 29 32 32 34 35 35 38 38 41 41 41 7 39 43 45 10 4 12 5 8 7 9 33 14 20 11 44 26 13 16 15 31 46 23 18 19 25 38 32 21 22 28 23 24 45 29 26 27 28 30 31 33 34 35 36 37 39 40 42 44 46 1.877 1.9172 0.963 0.9817 0.9616 1.8025 0.9807 0.9639 0.9844 0.9761 0.9775 1.5141 1.8032 1.8546 0.981 1.6779 1.8141 0.9633 1.8146 0.9642 1.8983 0.9895 0.9786 0.995 1.3265 0.9819 1.674 1.1056 0.9856 0.9745 1.741 1.7548 0.9812 1.7974 1.7589 1.8144 0.9743 0.9875 0.9611 0.9736 1.0269 0.9886 1.6841 0.9633 0.9632 0.9733 0.9715 0.9632 0.9937 1.7277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 7 39 39 43 3 3 5 7 7 9 1 6 2 2 11 10 3 3 13 8 8 8 15 15 31 18 18 19 9 9 9 21 21 22 16 16 16 21 21 24 23 17 11 11 11 25 25 27 24 24 30 14 19 19 33 34 34 36 18 18 39 42 42 44 1 1 1 1 1 1 1 4 4 4 6 6 6 7 9 10 10 10 11 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 25 26 26 26 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 38 41 41 41 45 39 43 45 43 45 45 5 8 8 9 33 33 6 20 11 44 44 26 13 16 16 15 31 46 31 46 46 19 25 25 21 22 28 22 28 28 21 24 45 24 45 45 29 26 25 27 28 27 28 28 30 31 31 29 33 34 34 36 37 37 39 40 40 44 46 46 23 93.1766 122.1706 108.4153 123.1415 99.8669 107.36 119.6497 114.1249 106.6141 104.2258 116.2944 110.6865 161.2977 158.9811 108.1244 130.3521 109.044 157.06 107.199 104.5834 121.9493 114.3846 105.843 109.8066 115.5102 106.1104 104.7262 108.9302 104.8408 110.2052 103.5304 127.4355 104.4189 107.551 109.2117 103.9087 109.9541 105.4755 106.3024 103.2358 92.3847 136.9361 157.8924 161.0178 132.1426 103.4513 97.3783 115.0218 99.5828 104.1185 136.2128 115.3399 108.2908 162.2956 107.817 113.8973 112.3279 122.7198 125.2643 106.7976 118.1645 114.9523 105.8342 107.6263 121.6334 108.4089 154.6846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 4 4 12 17 17 20 20 6 32 1 10 14 4 4 12 17 17 20 20 6 32 1 10 3 8 16 18 19 21 28 33 34 39 44 46 3 8 16 18 19 21 28 33 34 39 44 12 14 23 38 32 23 26 32 35 38 41 41 12 14 23 38 32 23 26 32 35 38 41 6 1 2 4 1 4 2 2 43 2 3 1 6 1 2 4 1 4 2 2 43 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.5903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.893 168.5315 176.0096 175.688 178.8895 175.6173 172.2042 180.1607 166.9446 163.1992 171.3403 184.8867 183.2922 173.9905 172.4228 176.5444 187.435 175.6092 174.5897 179.176 172.8261 180.8213 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 39 43 45 7 7 43 43 45 45 7 39 43 5 5 8 8 3 3 3 5 5 5 9 33 7 33 7 7 9 9 6 6 6 2 44 2 2 11 11 10 10 10 3 3 3 13 13 13 8 15 46 8 8 15 15 31 31 18 18 25 25 19 19 25 25 18 19 9 9 9 22 22 22 28 28 28 9 9 9 21 21 21 22 22 22 16 21 45 16 21 24 23 23 17 17 17 24 30 19 19 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 25 25 25 29 29 32 32 32 7 7 7 38 38 38 38 38 38 45 45 45 12 12 12 12 14 14 14 14 14 14 7 7 9 9 32 32 32 32 20 20 20 11 11 41 41 41 41 26 26 26 23 23 23 23 23 23 31 31 31 41 41 41 41 41 41 32 32 32 32 38 38 38 38 25 25 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 45 45 45 29 29 26 26 26 31 31 35 35 35 6 6 6 18 40 18 40 18 40 23 23 23 13 16 13 16 15 31 46 15 31 46 1 1 20 20 19 34 19 34 21 22 28 26 26 42 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1.9301 -124.981 94.7899 -15.8079 13.9393 -169.8607 -142.9583 8.1674 93.879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0473154474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5028,2.2971,1.8183;3.6457,-2.4795,-1.6301;-2.522,-1.2299,-1.1893;-1.3542,-2.4722,-1.6303;-1.5021,-3.0283,-2.3991;1.3056,2.2368,1.6206;.3694,2.4349,1.8015;-1.1208,-3.069,-.8844;1.3384,1.2659,1.5582;2.7358,-2.6892,-1.4109;2.1919,-1.9197,-1.681;-3.0102,-.4924,-.7693;-3.9467,-.6836,-.8573;-.6226,-4.0027,.5211;-.6369,-4.9534,.3828;-2.3158,-.4317,.8542;.5257,2.0062,-2.1691;-.4037,2.1021,-1.8133;1.3521,2.5953,-1.3772;.8102,-.4673,1.0173;-.1383,-.5056,1.2902;1.2292,-1.2945,1.3012;-1.792,-.3911,1.6807;-2.0278,-1.2073,2.1789;.7142,1.0438,-2.1822;.9067,-.676,-1.6622;.1233,-1.2177,-1.8522;.8759,-.5369,-.6847;-2.2889,-2.8527,2.547;-2.2202,-3.2472,3.4176;-1.7519,-3.3878,1.9418;2.0536,3.063,-.6395;1.7749,2.7909,.3116;2.0913,4.0494,-.7271;2.1225,5.7022,-.8774;2.9246,6.1526,-.6024;1.8744,6.086,-1.7219;-1.8425,2.1765,-1.0655;-1.7888,2.3748,-.1177;-2.3503,1.3562,-1.1301;1.8431,-3.1454,.9908;2.4624,-3.5958,1.5701;-2.0379,2.825,2.4148;2.2907,-3.0271,.1055;-1.704,1.3565,1.9995;.315,-3.763,.7345; 0.000000 7.823990 0.000000 4.745999 6.308437 0.000000 5.887335 4.999977 1.761020 0.000000 6.793117 5.233839 2.395363 0.960359 0.000000 2.815940 6.187668 5.879117 6.310090 7.194621 0.000000 1.877311 6.830951 5.544014 6.231163 7.141032 0.973851 0.000000 6.020460 4.860351 2.332082 0.983403 1.562565 6.349329 6.303002 0.000000 3.033694 5.433003 5.355443 5.602694 6.493804 0.973427 1.537734 5.550291 0.000000 7.297678 0.959182 5.461003 4.101651 4.364819 5.958255 6.494263 3.910801 5.139172 0.000000 6.608882 1.558711 4.789414 3.589324 3.923120 5.381695 5.866169 3.595789 4.622683 0.980297 0.000000 4.092559 6.999341 0.979156 2.720839 3.370658 5.637873 5.157465 3.197219 5.236315 6.184950 5.470861 0.000000 4.692169 7.840165 1.561621 3.243076 3.721669 6.500427 5.951757 3.698281 6.129292 6.998929 6.315829 0.959930 0.000000 6.491945 5.016589 3.771121 2.739743 3.201712 6.622564 6.638242 1.759349 5.716625 4.091008 4.136432 4.437114 4.895584 0.000000 7.441797 5.339763 4.459717 3.274680 3.492003 7.550140 7.590277 2.321802 6.630517 4.440619 4.633110 5.182686 5.542945 0.960801 0.000000 3.006193 6.775315 2.203487 3.355646 4.241229 4.563213 4.040464 3.377279 4.090361 5.978711 5.381531 1.766732 2.377516 3.966085 4.846265 0.000000 4.483141 5.490628 4.552029 4.886754 5.432389 3.875978 3.996760 5.488105 3.886037 5.244642 4.292656 4.550254 5.381288 6.683019 7.503342 4.812248 0.000000 3.799230 6.117398 3.997335 4.675539 5.279209 3.838127 3.711497 5.302566 3.885985 5.742350 4.788429 3.822924 4.607237 6.539529 7.393026 4.146250 0.999798 0.000000 4.295411 5.574811 5.447622 5.750466 6.388720 3.019519 3.331040 6.200223 3.222421 5.462748 4.602434 5.378952 6.252948 7.144009 8.002317 5.253161 1.287304 1.875214 0.000000 3.692327 4.370150 4.068616 3.964032 4.855627 2.814556 3.038431 3.756817 1.890986 3.813233 3.361492 4.217488 5.117508 3.846811 4.756215 3.130402 4.043796 4.010884 3.925173 0.000000 3.161669 5.171375 3.514881 3.724891 4.672780 3.116879 3.027526 3.502140 2.321847 4.508200 4.032070 3.534007 4.375815 3.613250 4.566682 2.221967 4.326300 4.062260 4.353408 0.987659 0.000000 4.542074 3.979523 4.503084 4.080981 4.915135 3.546526 3.859752 3.667145 2.575601 3.401524 3.195547 4.785617 5.641137 3.372251 4.208740 3.675728 4.840694 4.889033 4.724335 0.969732 1.578711 0.000000 2.707250 6.700168 3.077850 3.935077 4.866579 4.062620 3.559884 3.768480 3.544101 5.944756 5.432293 2.737935 3.342108 3.969381 4.881934 0.979332 5.093119 4.511215 5.306151 2.686510 1.703097 3.176140 0.000000 3.561862 6.950981 3.404373 4.069836 4.954900 4.825467 4.376608 3.697653 4.222995 6.146076 5.763073 3.188755 3.629829 3.540802 4.381056 1.561905 5.979342 5.433916 6.207260 3.154509 2.202832 3.374286 0.984910 0.000000 4.742303 4.616541 4.077768 4.116398 4.641169 4.029171 4.233675 4.686819 3.798615 4.314727 3.349139 4.269281 5.144214 5.878899 6.661132 4.536204 0.980811 1.582958 1.860718 3.539653 3.896744 4.226874 4.823034 5.621842 0.000000 5.172866 3.279658 3.505158 2.887731 3.446536 4.406839 4.686532 3.231412 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0.3589337 0.1908695 0.1667057 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 518 518 518 521 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.49D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 -1.09441088e+00 4.66607782e-01 -3.29933810e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 0.002946152 0.001299572 -0.003883587 0.003424955 -0.000128273 -0.001840819 0.000293976 -0.002195170 -0.001220658 0.001017935 0.004294197 -0.000134966 -0.000608674 -0.002153674 -0.002613301 0.001429801 0.000826768 0.000269406 -0.002617338 0.000288013 0.000940732 0.000238642 -0.002118059 0.001198676 -0.000191843 -0.002990353 0.000323246 -0.001115234 -0.000979959 0.000645406 -0.000721062 0.002244029 -0.001416741 0.002351529 0.004166138 0.000757839 -0.003464642 -0.000512964 -0.000673817 -0.003041021 0.002990011 0.000927385 -0.000059905 -0.003362741 -0.000263594 -0.001679868 -0.000291033 -0.000762328 -0.000770776 -0.000244370 -0.002259655 0.000691832 -0.000329423 -0.000697152 0.000692181 0.000464588 0.000674776 0.001675920 0.002753240 -0.000371113 -0.000933843 -0.000128130 0.001564427 0.000912254 -0.003146501 0.000880978 0.001105274 0.001850400 0.000104426 -0.000484134 0.000302940 0.000186994 -0.000165933 -0.001179274 -0.000388416 0.001452250 0.001130064 -0.001865920 -0.002496464 -0.001807036 -0.000279555 -0.000497121 -0.000038436 0.001139177 -0.001161833 0.002748702 -0.000626035 -0.000648737 -0.002148980 0.003480103 0.002351659 -0.002830647 -0.002534819 0.001575326 0.001730818 0.000636131 0.000407802 0.000676123 -0.001089499 0.000400706 -0.000939136 0.000152297 -0.001016489 -0.002793409 0.001033569 0.003001544 0.002531950 0.001525641 -0.001508135 0.002219447 -0.003071805 0.000993543 0.001531800 -0.001694592 -0.000315601 0.000780016 0.004013957 -0.002834238 -0.003557303 0.000369054 -0.001923560 0.002678940 0.000619018 0.001937438 -0.001334941 0.002067931 -0.001941957 0.001971034 0.002201433 0.001123096 -0.000790771 0.000285231 -0.001156717 -0.002777935 0.001403014 0.001331312 -0.000700271 0.000287526 0.004294197 0.001774277 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55467518444 -1147.55468135593 -0.000006171489 -1147.55468140779 -0.000000051856 -1147.55468141395 -0.000000006164 -1147.55468141868 -0.000000004728 -1147.55468141874 -0.000000000062 -1147.55468141874 0.000000000002 -1147.55468142 7 1.143869233518e+03 -5.563467561648e+03 1.838966121752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42582.200S Tue Nov 5 12:18:58 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.707374 0.297590 0.390356 -0.713274 0.310304 -0.602255 0.347047 0.380059 0.325675 -0.647897 0.369494 -0.715424 0.316703 -0.703161 0.304417 0.384497 -0.689296 0.426500 0.494422 -0.750441 0.387185 0.364763 -0.825825 0.466254 0.383996 -0.787951 0.390879 0.416792 -0.649264 0.302709 0.360386 -0.726776 0.466482 0.481438 -0.592234 0.303639 0.299271 -0.613088 0.331414 0.334307 -0.747327 0.325562 0.326124 0.417462 0.360999 0.404862 1.00000 -19.26481 -19.26413 -19.26061 -19.25938 -19.25528 -19.25499 -19.24348 -19.23592 -19.23515 -19.23472 -19.23367 -19.23309 -19.22926 -19.22267 -19.21449 -1.16833 -1.16052 -1.15154 -1.14677 -1.14402 -1.14129 -1.13631 -1.13086 -1.12749 -1.12456 -1.12116 -1.11481 -1.11044 -1.10580 -1.09968 -0.68491 -0.68032 -0.67584 -0.67017 -0.66972 -0.66907 -0.66599 -0.66343 -0.65457 -0.65134 -0.64808 -0.64654 -0.64398 -0.63747 -0.63285 -0.62867 -0.56110 -0.55613 -0.55358 -0.55192 -0.53156 -0.52877 -0.52340 -0.51835 -0.51593 -0.51070 -0.49647 -0.49224 -0.48685 -0.48328 -0.47133 -0.46277 -0.45832 -0.45423 -0.45148 -0.44899 -0.43967 -0.43829 -0.43441 -0.43200 -0.43107 -0.43037 -0.42858 -0.42223 -0.41068 -0.12166 -0.09214 -0.08728 -0.07975 -0.07599 -0.05974 -0.05241 -0.04463 -0.03906 -0.02571 -0.01718 -0.00641 -0.00041 0.00011 0.00652 0.00916 0.01058 0.01386 0.02091 0.02359 0.02992 0.03366 0.03702 0.04356 0.04688 0.05050 0.05496 0.05904 0.06623 0.06723 0.07418 0.07943 0.07962 0.08289 0.08716 0.09097 0.09372 0.09824 0.10043 0.10449 0.11624 0.12050 0.12282 0.12753 0.12875 0.13060 0.13456 0.13815 0.13973 0.14422 0.14669 0.14995 0.15457 0.15742 0.15997 0.16119 0.16175 0.16578 0.16853 0.17045 0.17274 0.17534 0.17978 0.18066 0.18591 0.19142 0.19730 0.20083 0.20894 0.21908 0.22485 0.22950 0.23401 0.24276 0.24647 0.25353 0.25808 0.27617 0.27909 0.29051 0.29656 0.31484 0.33319 0.33961 0.34345 0.35059 0.35367 0.36990 0.38007 0.38301 0.38952 0.40812 0.41328 0.42043 0.42607 0.42748 0.43918 0.44179 0.44576 0.45606 0.46181 0.46775 0.47205 0.47973 0.48620 0.49361 0.49772 0.50455 0.50735 0.51800 0.52142 0.53251 0.53684 0.54564 0.55014 0.55507 0.55838 0.56278 0.59078 0.60120 0.60730 0.61686 0.80720 0.81949 0.82657 0.83171 0.84247 0.85195 0.85481 0.86660 0.87419 0.88562 0.88732 0.89015 0.89376 0.89784 0.90776 0.91309 0.91853 0.92208 0.92807 0.93399 0.94054 0.94602 0.94793 0.95377 0.95451 0.96027 0.96457 0.96930 0.97344 0.97619 0.98510 0.98732 0.98863 0.99759 1.00058 1.01139 1.01510 1.02153 1.02743 1.03689 1.04344 1.05541 1.08052 1.09816 1.10553 1.11211 1.13196 1.13647 1.14899 1.15522 1.16172 1.16325 1.17507 1.18038 1.18222 1.18936 1.19361 1.21485 1.21792 1.21978 1.22690 1.23392 1.23936 1.24558 1.25176 1.26137 1.27000 1.27877 1.29527 1.30114 1.30591 1.30901 1.31663 1.32185 1.32462 1.33255 1.33557 1.35176 1.36032 1.37892 1.38191 1.39935 1.40310 1.41205 1.42689 1.43388 1.44485 1.45287 1.45863 1.46193 1.47918 1.49285 1.49782 1.50394 1.50783 1.51452 1.52401 1.52602 1.54371 1.55232 1.56226 1.57199 1.58067 1.58610 1.60737 1.61506 1.62503 1.63461 1.64663 1.65617 1.66442 1.68539 1.68627 1.69150 1.70805 1.72588 1.74322 1.76239 1.77245 1.78582 1.84142 1.85964 1.89632 1.90996 1.91658 1.91994 1.92904 1.93725 1.93990 1.96774 2.01395 2.08860 2.10430 2.10895 2.12013 2.13393 2.15435 2.15878 2.16597 2.17844 2.18487 2.20097 2.21508 2.22204 2.22991 2.23736 2.24446 2.24809 2.26058 2.26852 2.29348 2.30753 2.33186 2.36655 2.36975 2.39887 2.41690 2.42453 2.42768 2.43826 2.44709 2.45146 2.47945 2.53805 2.55246 2.56044 2.56820 2.57757 2.58799 2.59324 2.60062 2.62659 2.64121 2.64147 2.66449 2.67756 2.69243 2.71745 2.72837 2.75201 2.75744 2.77437 2.78946 2.79964 2.94729 2.95700 2.96536 2.97168 2.97526 2.97828 2.98233 2.98887 2.99743 3.00296 3.00346 3.01000 3.01236 3.01815 3.02850 3.03037 3.03967 3.04579 3.05187 3.05298 3.06397 3.06553 3.07541 3.08659 3.09352 3.09987 3.12894 3.16239 3.16609 3.17528 3.17771 3.18680 3.19449 3.19754 3.20280 3.21128 3.21707 3.22408 3.22853 3.24822 3.25306 3.26172 3.26744 3.28084 3.50872 3.56694 3.57767 3.58420 3.59020 3.59257 3.59851 3.61140 3.61345 3.63863 3.64449 3.64674 3.65509 3.66881 3.67525 3.73773 3.76737 3.77419 3.77885 3.78575 3.78870 3.79494 3.80110 3.81635 3.81932 3.83034 3.83697 3.84880 3.85770 3.87593 3.88479 4.81811 4.84562 4.85926 4.87314 4.88880 4.89721 4.90942 4.91358 4.92388 4.93620 4.94484 4.99261 5.01338 5.04211 5.11320 5.23564 5.24366 5.27147 5.28519 5.29376 5.30453 5.31569 5.32428 5.34289 5.35453 5.37410 5.39613 5.40438 5.43832 5.49790 5.52875 5.53572 5.54186 5.54462 5.54663 5.56062 5.57442 5.58008 5.59387 5.60322 5.62170 5.63462 5.66996 5.67744 5.80561 49.73141 49.75898 49.77395 49.77907 49.78105 49.79239 49.79999 49.80626 49.81234 49.81628 49.83178 49.83514 49.84193 49.86301 49.87434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.705046 0.317055 0.386113 -0.706849 0.309767 -0.620111 0.354546 0.374430 0.332002 -0.666011 0.362156 -0.712078 0.319701 -0.679563 0.304765 0.368264 -0.670184 0.405367 0.496170 -0.765813 0.373666 0.385800 -0.788075 0.452627 0.376986 -0.783184 0.394620 0.412541 -0.694426 0.333224 0.357837 -0.726360 0.468330 0.508873 -0.615404 0.309437 0.305241 -0.630673 0.334426 0.343186 -0.725460 0.326972 0.327251 0.402679 0.359711 0.385494 1.00000 -1.12349169e+00 2.58867124e-01 -2.80592697e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8556 0.6580 -0.0071 2.9305 9.7815 -61.1257 -82.4017 0.9941 -4.3939 -3.1547 54.3635 -16.5438 -37.8197 0.9941 -4.3939 -3.1547 242.8876 11.2131 25.2556 -28.5023 54.0311 -27.4524 -78.4782 -7.3843 -31.6168 14.4386 -179.7688 -1339.9486 -1074.1603 420.5652 51.9551 -72.8551 0.1637 -71.5578 -61.0472 -897.7345 -790.2208 -391.9992 -30.5111 -11.2646 -8.6941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.5546814 2.266E-9 1.909E-5 -8.5799115,35.0907246,-26.5108131,14.656369,-6.3354331,-6.7552789 C01 [X(H31O15)] -0.0705648 -1.1476839 0.0842374 0.000006434 0.000000556 -0.000015162 0.000010201 0.000005589 -0.000013794 0.000004957 -0.000016651 -0.000008016 -0.000010396 0.000026433 -0.000034262 -0.000006661 -0.000016962 -0.000003991 -0.000022682 0.000018753 0.000012188 -0.000006091 -0.000022700 0.000030072 0.000019344 -0.000016341 0.000031007 0.000020312 -0.000022387 0.000001374 -0.000014807 -0.000046752 0.000021319 0.000025024 0.000041355 -0.000021388 0.000008433 0.000008824 -0.000012905 -0.000020915 -0.000007406 0.000011189 0.000008636 -0.000020748 -0.000003069 -0.000000860 -0.000004717 -0.000002345 -0.000011386 0.000019533 0.000036167 0.000006358 0.000004291 -0.000033444 -0.000031328 0.000003517 0.000026075 0.000000480 -0.000024935 0.000006486 -0.000004562 0.000052030 0.000010184 -0.000013088 -0.000002406 0.000007228 0.000007080 -0.000024395 -0.000009757 0.000022964 -0.000002166 -0.000027283 -0.000031775 0.000022936 0.000012211 0.000003186 -0.000009138 0.000020880 0.000018516 0.000047470 0.000004870 -0.000013634 -0.000016115 0.000007616 -0.000005958 -0.000032619 -0.000015909 0.000041169 -0.000009001 -0.000033308 -0.000010899 0.000006302 0.000009616 -0.000017251 -0.000003731 0.000027907 -0.000020867 0.000032475 -0.000017730 0.000012062 0.000008096 -0.000042645 0.000036468 -0.000026028 0.000027078 -0.000024004 0.000005503 -0.000005682 0.000007738 -0.000001721 -0.000000185 0.000004909 0.000014695 -0.000000054 0.000018426 0.000033775 -0.000002473 0.000004162 0.000011803 -0.000012706 0.000001419 -0.000028092 -0.000007271 -0.000017443 -0.000008178 0.000017463 0.000019675 -0.000015679 0.000012165 -0.000006204 0.000012818 -0.000006118 -0.000002501 0.000011496 -0.000005424 -0.000008808 -0.000027430 0.000013798 -0.000005832 0.000018051 -0.000011971 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5265,2.3133,1.9036;3.661,-2.5206,-1.7558;-2.5819,-1.2373,-1.2023;-1.3759,-2.4901,-1.6766;-1.5354,-3.0345,-2.4558;1.2643,2.2201,1.5167;.3407,2.4307,1.7521;-1.1277,-3.1053,-.9493;1.2837,1.2438,1.4704;2.7956,-2.5928,-1.3431;2.2454,-1.8427,-1.6546;-3.0664,-.4945,-.7835;-4.0017,-.6192,-.9774;-.5784,-4.061,.4777;-.5537,-5.0139,.333;-2.4374,-.4402,.9178;.5151,2.0023,-2.2096;-.391,2.086,-1.8071;1.3894,2.6327,-1.4365;.742,-.4808,1.056;-.1977,-.5048,1.3524;1.1595,-1.316,1.3348;-1.9049,-.3725,1.7361;-2.0874,-1.1967,2.2361;.7001,1.038,-2.2143;.8506,-.6829,-1.6594;.0849,-1.25,-1.8632;.796,-.5461,-.683;-2.0973,-2.9195,2.5902;-2.4906,-3.4885,3.2575;-1.6513,-3.4826,1.9329;2.0883,3.0925,-.7136;1.7836,2.827,.2305;2.184,4.0711,-.816;2.3647,5.7378,-.9755;3.2078,6.1851,-.8449;1.8365,6.3019,-1.5504;-1.8238,2.0946,-.9416;-1.7878,2.321,.0043;-2.3419,1.2748,-.9984;1.8685,-3.0718,1.0871;2.4683,-3.4554,1.7358;-2.0282,2.8722,2.5064;2.3735,-2.9615,.2385;-1.7635,1.3815,2.1022;.3428,-3.7967,.7237; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF190 gas EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5265,2.3133,1.9036;3.661,-2.5206,-1.7558;-2.5819,-1.2373,-1.2023;-1.3759,-2.4901,-1.6766;-1.5354,-3.0345,-2.4558;1.2643,2.2201,1.5167;.3407,2.4307,1.7521;-1.1277,-3.1053,-.9493;1.2837,1.2438,1.4704;2.7956,-2.5928,-1.3431;2.2454,-1.8427,-1.6546;-3.0664,-.4945,-.7835;-4.0017,-.6192,-.9774;-.5784,-4.061,.4777;-.5537,-5.0139,.333;-2.4374,-.4402,.9178;.5151,2.0023,-2.2096;-.391,2.086,-1.8071;1.3894,2.6327,-1.4365;.742,-.4808,1.056;-.1977,-.5048,1.3524;1.1595,-1.316,1.3348;-1.9049,-.3725,1.7361;-2.0874,-1.1967,2.2361;.7001,1.038,-2.2143;.8506,-.6829,-1.6594;.0849,-1.25,-1.8632;.796,-.5461,-.683;-2.0973,-2.9195,2.5902;-2.4906,-3.4885,3.2575;-1.6513,-3.4826,1.9329;2.0883,3.0925,-.7136;1.7836,2.827,.2305;2.184,4.0711,-.816;2.3647,5.7378,-.9755;3.2078,6.1851,-.8449;1.8365,6.3019,-1.5504;-1.8238,2.0946,-.9416;-1.7878,2.321,.0043;-2.3419,1.2748,-.9984;1.8685,-3.0718,1.0871;2.4684,-3.4554,1.7358;-2.0282,2.8722,2.5064;2.3735,-2.9615,.2385;-1.7635,1.3815,2.1022;.3428,-3.7967,.7237; Optimization 14H2OH3O CONF190 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF190/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 4 4 6 6 6 8 9 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 25 26 26 29 29 32 32 34 35 35 38 38 41 41 41 7 39 43 45 10 4 12 5 8 7 9 33 14 20 11 44 26 13 16 15 31 46 23 18 19 25 38 32 21 22 28 23 24 45 29 26 27 28 30 31 33 34 35 36 37 39 40 42 44 46 1.877 1.9172 0.963 0.9817 0.9616 1.8025 0.9807 0.9639 0.9844 0.9761 0.9775 1.5141 1.8032 1.8546 0.981 1.6779 1.8141 0.9633 1.8146 0.9642 1.8983 0.9895 0.9786 0.995 1.3265 0.9819 1.674 1.1056 0.9856 0.9745 1.741 1.7548 0.9812 1.7974 1.7589 1.8144 0.9743 0.9875 0.9611 0.9736 1.0269 0.9886 1.6841 0.9633 0.9632 0.9733 0.9715 0.9632 0.9937 1.7277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 7 39 39 43 3 3 5 7 7 9 1 6 2 2 11 10 3 3 13 8 8 8 15 15 31 18 18 19 9 9 9 21 21 22 16 16 16 21 21 24 23 17 11 11 11 25 25 27 24 24 30 14 19 19 33 34 34 36 18 18 39 42 42 44 1 1 1 1 1 1 1 4 4 4 6 6 6 7 9 10 10 10 11 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 25 26 26 26 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 38 41 41 41 45 39 43 45 43 45 45 5 8 8 9 33 33 6 20 11 44 44 26 13 16 16 15 31 46 31 46 46 19 25 25 21 22 28 22 28 28 21 24 45 24 45 45 29 26 25 27 28 27 28 28 30 31 31 29 33 34 34 36 37 37 39 40 40 44 46 46 23 93.1766 122.1706 108.4153 123.1415 99.8669 107.36 119.6497 114.1249 106.6141 104.2258 116.2944 110.6865 161.2977 158.9811 108.1244 130.3521 109.044 157.06 107.199 104.5834 121.9493 114.3846 105.843 109.8066 115.5102 106.1104 104.7262 108.9302 104.8408 110.2052 103.5304 127.4355 104.4189 107.551 109.2117 103.9087 109.9541 105.4755 106.3024 103.2358 92.3847 136.9361 157.8924 161.0178 132.1426 103.4513 97.3783 115.0218 99.5828 104.1185 136.2128 115.3399 108.2908 162.2956 107.817 113.8973 112.3279 122.7198 125.2643 106.7976 118.1645 114.9523 105.8342 107.6263 121.6334 108.4089 154.6846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 4 4 12 17 17 20 20 6 32 1 10 14 4 4 12 17 17 20 20 6 32 1 10 14 3 8 16 18 19 21 28 33 34 39 44 46 3 8 16 18 19 21 28 33 34 39 44 46 12 14 23 38 32 23 26 32 35 38 41 41 12 14 23 38 32 23 26 32 35 38 41 41 6 1 2 4 1 4 2 2 43 2 3 1 6 1 2 4 1 4 2 2 43 2 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.5903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.893 168.5315 176.0096 175.688 178.8895 175.6173 172.2042 180.1607 166.9446 163.1992 171.3403 184.8867 183.2922 173.9905 172.4228 176.5444 187.435 175.6092 174.5897 179.176 172.8261 180.8213 183.7492 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 39 43 45 7 7 43 43 45 45 7 39 43 5 5 8 8 3 3 3 5 5 5 9 33 7 33 7 7 9 9 6 6 6 2 44 2 2 11 11 10 10 10 3 3 3 13 13 13 8 15 46 8 8 15 15 31 31 18 18 25 25 19 19 25 25 18 19 9 9 9 22 22 22 28 28 28 9 9 9 21 21 21 22 22 22 16 21 45 16 21 24 23 23 17 17 17 24 30 19 19 33 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 25 25 25 29 29 32 32 32 32 7 7 7 38 38 38 38 38 38 45 45 45 12 12 12 12 14 14 14 14 14 14 7 7 9 9 32 32 32 32 20 20 20 11 11 41 41 41 41 26 26 26 23 23 23 23 23 23 31 31 31 41 41 41 41 41 41 32 32 32 32 38 38 38 38 25 25 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 45 45 45 29 29 26 26 26 31 31 35 35 35 35 6 6 6 18 40 18 40 18 40 23 23 23 13 16 13 16 15 31 46 15 31 46 1 1 20 20 19 34 19 34 21 22 28 26 26 42 46 42 46 25 27 28 21 24 45 21 24 45 29 29 29 42 44 42 44 42 44 33 34 33 34 39 40 39 40 26 26 16 24 45 16 24 45 16 24 45 11 25 27 11 25 27 11 25 27 29 29 29 1 1 1 30 31 11 27 28 14 14 36 37 36 37 -59.6856 167.3319 41.8142 1.7516 125.6686 135.7246 -100.3584 -106.9487 16.9683 -66.3583 30.3718 159.8492 29.6768 159.9454 -100.5281 29.7405 133.8794 4.5252 -106.8113 -2.8296 -132.1839 116.4796 -29.0805 93.0436 43.7325 -82.0154 -58.7797 67.4736 57.4339 -176.3129 -49.3312 -174.4192 64.9572 -164.2263 -17.7435 -16.4126 -151.7727 -152.0917 72.5481 150.2535 -66.3327 40.1589 45.0815 -64.021 140.8569 167.6612 58.5587 -96.5635 -54.0308 178.3116 61.9951 -171.7244 -44.1119 -47.105 80.5075 77.6109 -154.7766 40.6655 -84.1278 -72.4009 162.8058 -16.4213 -140.0148 98.9946 -24.5989 -47.9381 69.1357 112.0744 -135.1586 4.601 -109.5371 3.2298 142.9894 3.3685 116.1355 -104.1049 111.3329 -23.8678 -143.8211 -137.3989 87.4004 -32.5529 -23.7228 -158.9235 81.1232 65.6081 -49.789 -158.1054 -56.6165 54.979 167.3229 -172.8525 1.9301 -124.981 94.7899 -15.8079 13.9393 -169.8607 -142.9583 8.1674 93.879 -114.9954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00006 0.00018 0.00045 0.00048 0.00054 0.00064 0.00074 0.00075 0.00089 0.00128 0.00150 0.00155 0.00202 0.00230 0.00248 0.00283 0.00320 0.00334 0.00359 0.00430 0.00440 0.00474 0.00503 0.00543 0.00587 0.00607 0.00642 0.00654 0.00681 0.00690 0.00745 0.00756 0.00798 0.00824 0.00883 0.00966 0.00970 0.01011 0.01048 0.01074 0.01130 0.01167 0.01197 0.01254 0.01284 0.01308 0.01337 0.01374 0.01400 0.01439 0.01482 0.01539 0.01557 0.01653 0.01697 0.01727 0.01750 0.01811 0.01847 0.01905 0.01954 0.02006 0.02050 0.02065 0.02088 0.02181 0.02261 0.02313 0.02326 0.02341 0.02514 0.02546 0.02684 0.02753 0.03051 0.03361 0.03515 0.03714 0.03957 0.04056 0.04553 0.04667 0.04840 0.05013 0.05262 0.05512 0.05787 0.06274 0.06505 0.06679 0.06822 0.06875 0.07820 0.08090 0.08479 0.08734 0.08944 0.10104 0.10115 0.11172 0.25155 0.33306 0.37103 0.38293 0.40570 0.41924 0.43005 0.43780 0.44400 0.44873 0.45098 0.45254 0.45799 0.46377 0.47265 0.47467 0.47732 0.48069 0.48267 0.49002 0.49122 0.49496 0.51448 0.53237 0.53450 0.53451 0.53647 0.53692 0.53758 0.53976 0.54215 0.54387 Angle between quadratic step and forces= 83.70 degrees. 1 2 3 0.00361091 0.00005957 0.00000001 0.00006208 0.00004451 0.00004451 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.54707 3.62298 1.81986 1.85518 1.81711 3.40614 1.85322 1.82142 1.86026 1.84454 1.84723 2.86121 3.40750 3.50472 1.85374 3.17078 3.42817 1.82042 3.42917 1.82204 3.58722 1.86981 1.84927 1.88029 2.50669 1.85554 3.16331 2.08937 1.86250 1.84153 3.29002 3.31618 1.85411 3.39651 3.32380 3.42865 1.84123 1.86614 1.81625 1.83989 1.94061 1.86813 3.18242 1.82040 1.82016 1.83929 1.83582 1.82025 1.87780 3.26491 1.62624 2.13228 1.89220 2.14922 1.74301 1.87379 2.08828 1.99186 1.86077 1.81908 2.02972 1.93184 2.81518 2.77474 1.88713 2.27507 1.90318 2.74121 1.87098 1.82533 2.12842 1.99639 1.84731 1.91649 2.01603 1.85198 1.82782 1.90119 1.82982 1.92344 1.80695 2.22417 1.82245 1.87712 1.90610 1.81355 1.91906 1.84089 1.85533 1.80180 1.61242 2.38999 2.75574 2.81029 2.30632 1.80557 1.69957 2.00751 1.73805 1.81721 2.37736 2.01306 1.89003 2.83259 1.88176 1.98788 1.96049 2.14187 2.18627 1.86397 2.06236 2.00630 1.84715 1.87843 2.12290 1.89209 2.69976 2.90755 3.03501 2.94143 3.07195 3.06633 3.12221 3.06510 3.00553 3.14440 2.91373 2.84836 2.99045 3.22688 3.19905 3.03671 3.00935 3.08128 3.27136 3.06496 3.04716 3.12721 3.01638 3.15593 3.20703 -1.04171 2.92049 0.72980 0.03057 2.19333 2.36884 -1.75158 -1.86661 0.29615 -1.15817 0.53009 2.78990 0.51796 2.79157 -1.75455 0.51907 2.33664 0.07898 -1.86421 -0.04939 -2.30704 2.03295 -0.50755 1.62392 0.76328 -1.43144 -1.02590 1.17764 1.00241 -3.07724 -0.86099 -3.04419 1.13372 -2.86629 -0.30968 -0.28645 -2.64893 -2.65450 1.26620 2.62242 -1.15772 0.70091 0.78682 -1.11738 2.45842 2.92624 1.02204 -1.68535 -0.94302 3.11212 1.08202 -2.99716 -0.76990 -0.82214 1.40512 1.35457 -2.70136 0.70975 -1.46831 -1.26363 2.84150 -0.28661 -2.44372 1.72778 -0.42933 -0.83668 1.20665 1.95607 -2.35896 0.08030 -1.91178 0.05637 2.49564 0.05879 2.02695 -1.81697 1.94313 -0.41657 -2.51015 -2.39806 1.52542 -0.56816 -0.41404 -2.77374 1.41587 1.14508 -0.86898 -2.75946 -0.98814 0.95956 2.92034 -3.01684 0.03369 -2.18133 1.65440 -0.27590 0.24329 -2.96463 -2.49509 0.14255 1.63850 -2.00705 0.00000 0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00004 0.00001 0.00001 0.00003 -0.00000 -0.00001 0.00004 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 -0.00128 0.00001 0.00006 0.00004 -0.00015 0.00007 0.00002 0.00017 -0.00005 -0.00013 0.00401 -0.00122 0.00246 -0.00008 0.00123 0.00253 0.00003 0.00171 -0.00000 0.00236 0.00006 -0.00016 0.00044 -0.00499 0.00029 -0.00278 0.00298 -0.00009 0.00002 -0.00074 0.00114 -0.00001 -0.00093 0.00049 -0.00359 0.00005 0.00006 0.00005 -0.00008 -0.00109 -0.00026 0.00174 0.00001 -0.00001 0.00008 0.00008 0.00005 -0.00012 -0.00070 0.00132 -0.00029 -0.00081 -0.00115 0.00099 0.00014 0.00032 -0.00056 -0.00009 0.00008 0.00039 0.00014 0.00104 -0.00227 -0.00014 0.00008 0.00060 -0.00236 0.00003 0.00116 0.00041 0.00039 0.00414 -0.00111 0.00100 0.00006 -0.00521 0.00016 -0.00000 -0.00103 -0.00032 0.00073 -0.00060 -0.00004 0.00022 -0.00001 0.00072 0.00090 0.00075 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7.509632 7.381099 7.279361 0.963233 0.000000 0.963028 8.922787 5.563065 6.831985 7.730120 3.499302 2.524992 6.962981 3.833212 8.243328 7.603154 4.820298 5.312304 7.367922 8.311942 3.696325 5.428211 4.680207 5.223312 4.584734 4.010792 5.392086 3.337075 4.078229 5.752640 6.187035 6.367901 5.461896 5.792704 6.421516 6.391689 5.230909 4.439819 5.497119 6.295468 7.044310 6.569397 3.540478 2.573299 3.864404 7.247686 7.800709 0.000000 6.767957 2.414399 5.441020 4.236541 4.748063 5.450904 5.958066 3.700008 4.515501 1.677905 2.202672 6.059896 6.899854 3.159097 3.576330 5.473805 5.838299 6.107667 5.921922 3.079593 3.726509 2.320201 5.220237 5.196587 4.981179 3.333684 3.547349 3.028465 5.051755 5.749105 4.397949 6.135010 5.818420 7.113698 8.783590 9.248155 9.449826 6.676412 6.728771 6.458378 0.993689 1.579526 7.651758 0.000000 0.981721 7.716052 4.295010 5.423904 6.350500 3.195890 2.377239 5.463334 3.115126 6.960638 6.370355 3.680206 4.300693 5.802137 6.745065 2.274991 4.916229 4.202698 4.901895 3.292483 2.563679 4.050895 1.797357 2.601907 4.981976 5.024457 5.105465 4.245470 4.341492 5.057706 4.868350 5.068829 4.263258 5.597583 6.744772 7.514912 7.107224 3.126832 2.298800 3.155914 5.835581 6.437333 1.566966 6.280936 0.000000 6.497530 4.334389 4.337521 3.228470 3.770683 6.138337 6.311722 2.332291 5.181674 3.425914 3.618597 4.979802 5.644940 0.989463 1.561454 4.362672 6.500949 6.445882 6.862893 3.356316 3.394665 2.682240 4.219322 3.866949 5.668675 3.953861 3.639238 3.570760 3.194873 3.813600 2.353170 7.250771 6.796490 8.225738 9.893548 10.502567 10.458739 6.494269 6.517962 5.991100 1.727717 2.378761 7.298841 2.248722 5.757680 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4959,-2.7675,-1.18;-1.1386,4.6396,.1848;-1.6587,-1.4035,2.2192;-2.4545,.2137,2.1992;-2.8888,.5412,2.9949;2.2077,-.1602,-1.9813;2.1258,-1.1195,-1.8207;-3.0911,.3398,1.459;1.2921,.1744,-1.9094;-1.5027,3.7497,.171;-.8848,3.1597,.6532;-1.1481,-2.2143,2.0104;-1.4828,-2.916,2.5792;-4.0844,.564,-.0291;-4.9607,.9339,.1292;-1.2043,-2.3363,.2007;2.403,.6846,1.7258;2.1781,-.2847,1.7321;3.1091,.9554,.636;-.4242,.3917,-1.2411;-.7434,-.5329,-1.1202;-1.1529,.9049,-1.6353;-1.1309,-2.2075,-.7666;-2.0434,-2.3051,-1.1137;1.5358,1.1438,1.6908;-.1501,1.5906,1.1907;-.859,1.1763,1.7153;-.1918,1.1262,.3202;-3.7412,-1.9202,-1.3646;-4.4938,-2.3441,-1.7862;-4.0527,-1.1066,-.93;3.6146,1.1453,-.3288;3.1294,.5992,-1.0506;4.5869,.9672,-.3133;6.2452,.6736,-.3079;6.8723,1.2203,-.7935;6.7345,.2611,.4119;1.6678,-1.8672,1.5387;1.7402,-2.2685,.6549;.7604,-2.0446,1.8369;-2.5949,2.1568,-1.6358;-2.9056,2.548,-2.4593;1.7975,-3.6075,-1.5418;-2.2197,2.8884,-1.0778;.5152,-2.7639,-1.2262;-3.6291,1.1905,-.6449; 0.3589337 0.1908695 0.1667057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.49D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55468141879 -1147.55468142 1 1.143869237930e+03 -5.563467565885e+03 1.838966121577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14129 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287346. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.29D+01 1.05D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 2.70D+00 1.42D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.47D-02 1.30D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 6.30D-05 5.85D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.83D-08 3.42D-05. 77 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.14D-11 7.10D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.51D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 771 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.783 0.235 128.763 -0.039 0.384 121.930 156.025 0.188 151.462 -0.282 -0.029 149.226 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15043.700S Tue Nov 5 12:50:52 2024 -19.26481 -19.26413 -19.26061 -19.25938 -19.25528 -19.25499 -19.24348 -19.23592 -19.23515 -19.23472 -19.23367 -19.23309 -19.22926 -19.22267 -19.21449 -1.16833 -1.16052 -1.15154 -1.14677 -1.14402 -1.14129 -1.13631 -1.13086 -1.12749 -1.12456 -1.12116 -1.11481 -1.11044 -1.10580 -1.09968 -0.68491 -0.68032 -0.67584 -0.67017 -0.66972 -0.66907 -0.66599 -0.66343 -0.65457 -0.65134 -0.64808 -0.64654 -0.64398 -0.63747 -0.63285 -0.62867 -0.56110 -0.55613 -0.55358 -0.55192 -0.53156 -0.52877 -0.52340 -0.51835 -0.51593 -0.51070 -0.49647 -0.49224 -0.48685 -0.48328 -0.47133 -0.46277 -0.45832 -0.45423 -0.45148 -0.44899 -0.43967 -0.43829 -0.43441 -0.43200 -0.43107 -0.43037 -0.42858 -0.42223 -0.41068 -0.12166 -0.09214 -0.08728 -0.07975 -0.07599 -0.05974 -0.05241 -0.04463 -0.03906 -0.02571 -0.01718 -0.00641 -0.00041 0.00011 0.00652 0.00916 0.01058 0.01386 0.02091 0.02359 0.02992 0.03366 0.03702 0.04356 0.04688 0.05050 0.05496 0.05904 0.06623 0.06723 0.07418 0.07943 0.07962 0.08289 0.08716 0.09097 0.09372 0.09824 0.10043 0.10449 0.11624 0.12050 0.12282 0.12753 0.12875 0.13060 0.13456 0.13815 0.13973 0.14422 0.14669 0.14995 0.15457 0.15742 0.15997 0.16119 0.16175 0.16578 0.16853 0.17045 0.17274 0.17534 0.17978 0.18066 0.18591 0.19142 0.19730 0.20083 0.20894 0.21908 0.22485 0.22950 0.23401 0.24276 0.24647 0.25353 0.25808 0.27617 0.27909 0.29051 0.29656 0.31484 0.33319 0.33961 0.34345 0.35059 0.35367 0.36990 0.38007 0.38301 0.38952 0.40812 0.41328 0.42043 0.42607 0.42748 0.43918 0.44179 0.44576 0.45606 0.46181 0.46775 0.47205 0.47973 0.48620 0.49361 0.49772 0.50455 0.50735 0.51800 0.52142 0.53251 0.53684 0.54564 0.55014 0.55507 0.55838 0.56278 0.59078 0.60120 0.60730 0.61686 0.80720 0.81949 0.82657 0.83171 0.84247 0.85195 0.85481 0.86660 0.87419 0.88562 0.88732 0.89015 0.89376 0.89784 0.90776 0.91309 0.91853 0.92208 0.92807 0.93399 0.94054 0.94602 0.94793 0.95377 0.95451 0.96027 0.96457 0.96930 0.97344 0.97619 0.98510 0.98732 0.98863 0.99759 1.00058 1.01139 1.01510 1.02153 1.02743 1.03689 1.04344 1.05541 1.08052 1.09816 1.10553 1.11211 1.13196 1.13647 1.14899 1.15522 1.16172 1.16325 1.17507 1.18038 1.18222 1.18936 1.19361 1.21485 1.21792 1.21978 1.22690 1.23392 1.23936 1.24558 1.25176 1.26137 1.27000 1.27877 1.29527 1.30114 1.30591 1.30901 1.31663 1.32185 1.32462 1.33255 1.33557 1.35176 1.36032 1.37892 1.38191 1.39935 1.40310 1.41205 1.42689 1.43388 1.44485 1.45287 1.45863 1.46193 1.47918 1.49285 1.49782 1.50394 1.50783 1.51452 1.52401 1.52602 1.54371 1.55232 1.56226 1.57199 1.58067 1.58610 1.60737 1.61506 1.62503 1.63461 1.64663 1.65617 1.66442 1.68539 1.68627 1.69150 1.70805 1.72588 1.74322 1.76239 1.77245 1.78582 1.84142 1.85964 1.89632 1.90996 1.91658 1.91994 1.92904 1.93725 1.93990 1.96774 2.01395 2.08860 2.10430 2.10895 2.12013 2.13393 2.15435 2.15878 2.16597 2.17844 2.18487 2.20097 2.21508 2.22204 2.22991 2.23736 2.24446 2.24809 2.26058 2.26852 2.29348 2.30753 2.33186 2.36655 2.36975 2.39887 2.41690 2.42453 2.42768 2.43826 2.44709 2.45146 2.47945 2.53805 2.55246 2.56044 2.56820 2.57757 2.58799 2.59324 2.60062 2.62659 2.64121 2.64147 2.66449 2.67756 2.69243 2.71745 2.72837 2.75201 2.75744 2.77437 2.78946 2.79964 2.94729 2.95700 2.96536 2.97168 2.97526 2.97828 2.98233 2.98887 2.99743 3.00296 3.00346 3.01000 3.01236 3.01815 3.02850 3.03037 3.03967 3.04579 3.05187 3.05298 3.06397 3.06553 3.07541 3.08659 3.09352 3.09987 3.12894 3.16239 3.16609 3.17528 3.17771 3.18680 3.19449 3.19754 3.20280 3.21128 3.21707 3.22408 3.22853 3.24822 3.25306 3.26172 3.26744 3.28084 3.50872 3.56694 3.57767 3.58420 3.59020 3.59257 3.59851 3.61140 3.61345 3.63863 3.64449 3.64674 3.65509 3.66881 3.67525 3.73773 3.76737 3.77419 3.77885 3.78575 3.78870 3.79494 3.80110 3.81635 3.81932 3.83034 3.83697 3.84880 3.85770 3.87593 3.88479 4.81811 4.84562 4.85926 4.87314 4.88880 4.89721 4.90942 4.91358 4.92388 4.93620 4.94484 4.99261 5.01338 5.04211 5.11320 5.23564 5.24366 5.27147 5.28519 5.29376 5.30453 5.31569 5.32428 5.34289 5.35453 5.37410 5.39613 5.40438 5.43832 5.49790 5.52875 5.53572 5.54186 5.54462 5.54663 5.56062 5.57442 5.58008 5.59387 5.60322 5.62170 5.63462 5.66996 5.67744 5.80561 49.73141 49.75898 49.77395 49.77907 49.78105 49.79239 49.79999 49.80626 49.81234 49.81628 49.83178 49.83514 49.84193 49.86301 49.87434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.705046 0.317055 0.386113 -0.706849 0.309767 -0.620111 0.354546 0.374430 0.332002 -0.666010 0.362156 -0.712078 0.319701 -0.679563 0.304765 0.368264 -0.670184 0.405367 0.496171 -0.765813 0.373666 0.385800 -0.788075 0.452627 0.376986 -0.783184 0.394620 0.412541 -0.694426 0.333224 0.357837 -0.726361 0.468330 0.508873 -0.615404 0.309437 0.305241 -0.630674 0.334426 0.343186 -0.725460 0.326972 0.327251 0.402679 0.359711 0.385494 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.018084 -0.022651 0.066438 0.013201 -0.006265 0.010696 0.112169 -0.006347 0.032816 0.023977 -0.003365 0.747013 -0.000726 0.046938 0.004190 1.00000 -1.12349176e+00 2.58866790e-01 -2.80563032e-03 1.40783038e+02 2.35263566e-01 1.28763052e+02 -3.92045640e-02 3.83795709e-01 1.21930311e+02 -2.2829 0.0009 0.0010 0.0011 1.4518 4.5365 19.7706 21.0886 35.4960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7688 21.0882 35.4948 42.1179 49.3448 56.6507 60.0008 65.3230 66.2595 68.8582 72.1179 76.7021 80.6041 85.7126 87.9168 96.6087 102.5300 108.0888 128.0603 139.5261 156.2141 161.7247 169.9812 171.9310 190.9441 194.2970 196.6797 209.5666 214.4144 230.5029 235.1799 238.7419 246.9338 255.5364 262.3288 266.0536 274.3874 284.5646 286.8455 308.8442 317.7718 335.9566 340.1326 348.2557 368.0282 371.4928 379.2320 389.5054 436.1193 441.7494 454.5503 477.3867 485.4169 505.3973 530.8708 542.4485 558.5718 577.9161 594.2995 602.2152 627.1285 629.1708 650.6259 656.6534 667.8729 681.6419 687.1695 724.1968 741.1899 768.8086 782.5120 814.9503 834.9000 846.2918 861.5803 869.9293 877.4561 900.9095 926.9432 965.4782 986.3267 1002.5188 1075.2093 1097.6329 1415.8053 1520.4775 1631.9865 1633.6285 1635.4124 1638.0415 1645.5382 1657.0274 1666.0750 1678.5919 1681.2144 1693.5165 1695.3532 1713.3792 1718.4167 1733.6160 1776.2270 1830.8410 2709.4133 3242.0818 3251.7616 3335.4297 3352.7515 3370.4813 3413.3295 3440.1199 3461.9653 3486.3952 3505.5173 3537.1029 3544.2553 3573.4196 3585.2473 3614.9991 3642.5120 3647.8294 3653.8615 3663.0026 3713.3140 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5265,2.3133,1.9036;3.661,-2.5206,-1.7558;-2.5819,-1.2373,-1.2023;-1.3759,-2.4901,-1.6766;-1.5354,-3.0345,-2.4558;1.2643,2.2201,1.5167;.3407,2.4307,1.7521;-1.1277,-3.1053,-.9493;1.2837,1.2438,1.4704;2.7956,-2.5928,-1.3431;2.2454,-1.8427,-1.6546;-3.0664,-.4945,-.7835;-4.0017,-.6192,-.9774;-.5784,-4.061,.4777;-.5537,-5.0139,.333;-2.4374,-.4402,.9178;.5151,2.0023,-2.2096;-.391,2.086,-1.8071;1.3894,2.6327,-1.4365;.742,-.4808,1.056;-.1977,-.5048,1.3524;1.1595,-1.316,1.3348;-1.9049,-.3725,1.7361;-2.0874,-1.1967,2.2361;.7001,1.038,-2.2143;.8506,-.6829,-1.6594;.0849,-1.25,-1.8632;.796,-.5461,-.683;-2.0973,-2.9195,2.5902;-2.4906,-3.4885,3.2575;-1.6513,-3.4826,1.9329;2.0883,3.0925,-.7136;1.7836,2.827,.2305;2.184,4.0711,-.816;2.3647,5.7378,-.9755;3.2078,6.1851,-.8449;1.8365,6.3019,-1.5504;-1.8238,2.0946,-.9416;-1.7878,2.321,.0043;-2.3419,1.2748,-.9984;1.8685,-3.0718,1.0871;2.4684,-3.4554,1.7358;-2.0282,2.8722,2.5064;2.3735,-2.9615,.2385;-1.7635,1.3815,2.1022;.3428,-3.7967,.7237; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF190/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF190 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1433.1240987782 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0465738190 0.000000 7.979253 0.000000 4.833865 6.397478 0.000000 5.992685 5.037702 1.802451 0.000000 6.899494 5.268471 2.428314 0.963853 0.000000 2.819006 6.239249 5.842839 6.273214 7.157472 0.000000 1.877031 6.917082 5.542917 6.238347 7.148073 0.976086 0.000000 6.136714 4.891223 2.380828 0.984409 1.562260 6.337392 6.332582 0.000000 3.037868 5.498318 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0.000000 2.869050 7.214402 3.426965 4.664788 5.355750 3.949113 3.471976 5.246351 4.024746 6.593322 5.707029 2.876221 3.479806 6.438741 7.332784 3.203042 2.662125 1.673951 3.295308 4.148093 3.829389 5.071004 3.641885 4.582619 3.017709 3.922011 3.959688 3.728784 6.139247 7.017731 6.276783 4.043839 3.863173 4.470455 5.551364 6.485254 5.609826 0.000000 1.917198 7.498675 3.840278 5.112898 5.898957 3.407770 2.756396 5.548922 3.569903 6.853359 6.029611 3.191016 3.809155 6.512850 7.445334 2.980097 3.210369 2.299454 3.502502 3.918700 3.511624 4.866740 3.204333 4.176738 3.571887 4.330423 4.443743 3.920316 5.852017 6.695358 6.117199 4.016843 3.614227 4.417138 5.466062 6.372473 5.603625 0.973309 0.000000 3.188259 7.142407 2.531693 3.945501 4.619995 4.497088 4.012248 4.545541 4.386461 6.439735 5.585063 1.923934 2.518417 5.810278 6.672201 2.573395 3.187254 2.262289 3.994765 4.100346 3.645695 4.941266 3.222100 4.078640 3.284540 3.802761 3.607161 3.641605 5.525418 6.389346 5.630454 4.797073 4.575979 5.323191 6.486222 7.411727 6.560183 0.971477 1.551480 0.000000 6.418044 3.405791 5.330322 4.301468 4.913221 5.343551 5.749235 3.622857 4.371921 2.644758 3.028159 5.873137 6.688514 2.708670 3.194892 5.049144 6.200522 6.331220 6.256194 2.825470 3.305855 1.909685 4.684671 4.526024 5.399531 3.779762 3.899234 3.265349 4.243753 4.887322 3.643205 6.425712 5.961275 7.398823 9.061480 9.550711 9.737810 6.666402 6.604821 6.400721 0.000000 7.018880 3.806274 6.249579 5.230187 5.811751 5.805951 6.258868 4.501545 4.853551 3.214122 3.761021 6.763610 7.567501 3.351429 3.678244 5.816044 7.011998 7.171826 6.949342 3.505844 3.995083 2.539883 5.350727 5.109480 6.238660 4.672453 4.847372 4.136581 4.675685 5.187311 4.124471 7.001394 6.496425 7.952433 9.585300 10.007284 10.315275 7.509632 7.381099 7.279361 0.963233 0.000000 0.963028 8.922787 5.563065 6.831985 7.730120 3.499302 2.524992 6.962981 3.833212 8.243328 7.603154 4.820298 5.312304 7.367922 8.311942 3.696325 5.428211 4.680207 5.223312 4.584734 4.010792 5.392086 3.337075 4.078229 5.752640 6.187035 6.367901 5.461896 5.792704 6.421516 6.391689 5.230909 4.439819 5.497119 6.295468 7.044310 6.569397 3.540478 2.573299 3.864404 7.247686 7.800709 0.000000 6.767957 2.414399 5.441020 4.236541 4.748063 5.450904 5.958066 3.700008 4.515501 1.677905 2.202672 6.059896 6.899854 3.159097 3.576330 5.473805 5.838299 6.107667 5.921922 3.079593 3.726509 2.320201 5.220237 5.196587 4.981179 3.333684 3.547349 3.028465 5.051755 5.749105 4.397949 6.135010 5.818420 7.113698 8.783590 9.248155 9.449826 6.676412 6.728771 6.458378 0.993689 1.579526 7.651758 0.000000 0.981721 7.716052 4.295010 5.423904 6.350500 3.195890 2.377239 5.463334 3.115126 6.960638 6.370355 3.680206 4.300693 5.802137 6.745065 2.274991 4.916229 4.202698 4.901895 3.292483 2.563679 4.050895 1.797357 2.601907 4.981976 5.024457 5.105465 4.245470 4.341492 5.057706 4.868350 5.068829 4.263258 5.597583 6.744772 7.514912 7.107224 3.126832 2.298800 3.155914 5.835581 6.437333 1.566966 6.280936 0.000000 6.497530 4.334389 4.337521 3.228470 3.770683 6.138337 6.311722 2.332291 5.181674 3.425914 3.618597 4.979802 5.644940 0.989463 1.561454 4.362672 6.500949 6.445882 6.862893 3.356316 3.394665 2.682240 4.219322 3.866949 5.668675 3.953861 3.639238 3.570760 3.194873 3.813600 2.353170 7.250771 6.796490 8.225738 9.893548 10.502567 10.458739 6.494269 6.517962 5.991100 1.727717 2.378761 7.298841 2.248722 5.757680 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4959,-2.7675,-1.18;-1.1386,4.6396,.1848;-1.6587,-1.4035,2.2192;-2.4545,.2137,2.1992;-2.8888,.5412,2.9949;2.2077,-.1602,-1.9813;2.1258,-1.1195,-1.8207;-3.0911,.3398,1.459;1.2921,.1744,-1.9094;-1.5027,3.7497,.171;-.8848,3.1597,.6532;-1.1481,-2.2143,2.0104;-1.4828,-2.916,2.5792;-4.0844,.564,-.0291;-4.9607,.9339,.1292;-1.2043,-2.3363,.2007;2.403,.6846,1.7258;2.1781,-.2847,1.7321;3.1091,.9554,.636;-.4242,.3917,-1.2411;-.7434,-.5329,-1.1202;-1.1529,.9049,-1.6353;-1.1309,-2.2075,-.7666;-2.0434,-2.3051,-1.1137;1.5358,1.1438,1.6908;-.1501,1.5906,1.1907;-.859,1.1763,1.7153;-.1918,1.1262,.3202;-3.7412,-1.9202,-1.3646;-4.4938,-2.3441,-1.7862;-4.0527,-1.1066,-.93;3.6146,1.1453,-.3288;3.1294,.5992,-1.0506;4.5869,.9672,-.3133;6.2452,.6736,-.3079;6.8723,1.2203,-.7935;6.7345,.2611,.4119;1.6678,-1.8672,1.5387;1.7402,-2.2685,.6549;.7604,-2.0446,1.8369;-2.5949,2.1568,-1.6358;-2.9056,2.548,-2.4593;1.7975,-3.6075,-1.5418;-2.2197,2.8884,-1.0778;.5152,-2.7639,-1.2262;-3.6291,1.1905,-.6449; 0.3589337 0.1908695 0.1667057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.49D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55468141873 -1147.55468142 1 1.143869231955e+03 -5.563467563013e+03 1.838966124680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT118.600S Tue Nov 5 12:51:08 2024 -19.26481 -19.26413 -19.26061 -19.25938 -19.25528 -19.25499 -19.24348 -19.23592 -19.23515 -19.23472 -19.23367 -19.23309 -19.22926 -19.22267 -19.21449 -1.16833 -1.16052 -1.15154 -1.14677 -1.14402 -1.14129 -1.13631 -1.13086 -1.12749 -1.12456 -1.12116 -1.11481 -1.11044 -1.10580 -1.09968 -0.68491 -0.68032 -0.67584 -0.67017 -0.66972 -0.66907 -0.66599 -0.66343 -0.65457 -0.65134 -0.64808 -0.64654 -0.64398 -0.63747 -0.63285 -0.62867 -0.56110 -0.55613 -0.55358 -0.55192 -0.53156 -0.52877 -0.52340 -0.51835 -0.51593 -0.51070 -0.49647 -0.49224 -0.48685 -0.48328 -0.47133 -0.46277 -0.45832 -0.45423 -0.45148 -0.44899 -0.43967 -0.43829 -0.43441 -0.43200 -0.43107 -0.43037 -0.42858 -0.42223 -0.41068 -0.12166 -0.09214 -0.08728 -0.07975 -0.07599 -0.05974 -0.05241 -0.04463 -0.03906 -0.02571 -0.01718 -0.00641 -0.00041 0.00011 0.00652 0.00916 0.01058 0.01386 0.02091 0.02359 0.02992 0.03366 0.03702 0.04356 0.04688 0.05050 0.05496 0.05904 0.06623 0.06723 0.07418 0.07943 0.07962 0.08289 0.08716 0.09097 0.09372 0.09824 0.10043 0.10449 0.11624 0.12050 0.12282 0.12753 0.12875 0.13060 0.13456 0.13815 0.13973 0.14422 0.14669 0.14995 0.15457 0.15742 0.15997 0.16119 0.16175 0.16578 0.16853 0.17045 0.17274 0.17534 0.17978 0.18066 0.18591 0.19142 0.19730 0.20083 0.20894 0.21908 0.22485 0.22950 0.23401 0.24276 0.24647 0.25353 0.25808 0.27617 0.27909 0.29051 0.29656 0.31484 0.33319 0.33961 0.34345 0.35059 0.35367 0.36990 0.38007 0.38301 0.38952 0.40812 0.41328 0.42043 0.42607 0.42748 0.43918 0.44179 0.44576 0.45606 0.46181 0.46775 0.47205 0.47973 0.48620 0.49361 0.49772 0.50455 0.50735 0.51800 0.52142 0.53251 0.53684 0.54564 0.55014 0.55507 0.55838 0.56278 0.59078 0.60120 0.60730 0.61686 0.80720 0.81949 0.82657 0.83171 0.84247 0.85195 0.85481 0.86660 0.87419 0.88562 0.88732 0.89015 0.89376 0.89784 0.90776 0.91309 0.91853 0.92208 0.92807 0.93399 0.94054 0.94602 0.94793 0.95377 0.95451 0.96027 0.96457 0.96930 0.97344 0.97619 0.98510 0.98732 0.98863 0.99759 1.00058 1.01139 1.01510 1.02153 1.02743 1.03689 1.04344 1.05541 1.08052 1.09816 1.10553 1.11211 1.13196 1.13647 1.14899 1.15522 1.16172 1.16325 1.17507 1.18038 1.18222 1.18936 1.19361 1.21485 1.21792 1.21978 1.22690 1.23392 1.23936 1.24558 1.25176 1.26137 1.27000 1.27877 1.29527 1.30114 1.30591 1.30901 1.31663 1.32185 1.32462 1.33255 1.33557 1.35176 1.36032 1.37892 1.38191 1.39935 1.40310 1.41205 1.42689 1.43388 1.44485 1.45287 1.45863 1.46193 1.47918 1.49285 1.49782 1.50394 1.50783 1.51452 1.52401 1.52602 1.54371 1.55232 1.56226 1.57199 1.58067 1.58610 1.60737 1.61506 1.62503 1.63461 1.64663 1.65617 1.66442 1.68539 1.68627 1.69150 1.70805 1.72588 1.74322 1.76239 1.77245 1.78582 1.84142 1.85964 1.89632 1.90996 1.91658 1.91994 1.92904 1.93725 1.93990 1.96774 2.01395 2.08860 2.10430 2.10895 2.12013 2.13393 2.15435 2.15878 2.16597 2.17844 2.18487 2.20097 2.21508 2.22204 2.22991 2.23736 2.24446 2.24809 2.26058 2.26852 2.29348 2.30753 2.33186 2.36655 2.36975 2.39887 2.41690 2.42453 2.42768 2.43826 2.44709 2.45146 2.47945 2.53805 2.55246 2.56044 2.56820 2.57757 2.58799 2.59324 2.60062 2.62659 2.64121 2.64147 2.66449 2.67756 2.69243 2.71745 2.72837 2.75201 2.75744 2.77437 2.78946 2.79964 2.94729 2.95700 2.96536 2.97168 2.97526 2.97828 2.98233 2.98887 2.99743 3.00296 3.00346 3.01000 3.01236 3.01815 3.02850 3.03037 3.03967 3.04579 3.05187 3.05298 3.06397 3.06553 3.07541 3.08659 3.09352 3.09987 3.12894 3.16239 3.16609 3.17528 3.17771 3.18680 3.19449 3.19754 3.20280 3.21128 3.21707 3.22408 3.22853 3.24822 3.25306 3.26172 3.26744 3.28084 3.50872 3.56694 3.57767 3.58420 3.59020 3.59257 3.59851 3.61140 3.61345 3.63863 3.64449 3.64674 3.65509 3.66881 3.67525 3.73773 3.76737 3.77419 3.77885 3.78575 3.78870 3.79494 3.80110 3.81635 3.81932 3.83034 3.83697 3.84880 3.85770 3.87593 3.88479 4.81811 4.84562 4.85926 4.87314 4.88880 4.89721 4.90942 4.91358 4.92388 4.93620 4.94484 4.99261 5.01338 5.04211 5.11320 5.23564 5.24366 5.27147 5.28519 5.29376 5.30453 5.31569 5.32428 5.34289 5.35453 5.37410 5.39613 5.40438 5.43832 5.49790 5.52875 5.53572 5.54186 5.54462 5.54663 5.56062 5.57442 5.58008 5.59387 5.60322 5.62170 5.63462 5.66996 5.67744 5.80561 49.73141 49.75898 49.77395 49.77907 49.78105 49.79239 49.79999 49.80626 49.81234 49.81628 49.83178 49.83514 49.84193 49.86301 49.87434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.705046 0.317055 0.386113 -0.706849 0.309767 -0.620111 0.354546 0.374430 0.332002 -0.666011 0.362156 -0.712078 0.319701 -0.679563 0.304765 0.368264 -0.670184 0.405367 0.496170 -0.765813 0.373666 0.385800 -0.788075 0.452627 0.376986 -0.783184 0.394620 0.412541 -0.694426 0.333224 0.357837 -0.726360 0.468330 0.508873 -0.615404 0.309437 0.305241 -0.630673 0.334426 0.343186 -0.725460 0.326972 0.327251 0.402679 0.359711 0.385494 1.00000 -2.8556 0.6580 -0.0071 2.9305 9.7815 -61.1258 -82.4017 0.9941 -4.3939 -3.1547 54.3635 -16.5438 -37.8197 0.9941 -4.3939 -3.1547 242.8876 11.2131 25.2556 -28.5023 54.0311 -27.4524 -78.4782 -7.3843 -31.6168 14.4386 -179.7690 -1339.9486 -1074.1604 420.5651 51.9551 -72.8551 0.1638 -71.5578 -61.0472 -897.7345 -790.2208 -391.9992 -30.5111 -11.2646 -8.6941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF190 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5546814 RMSD=1.493e-09 Dipole=-0.0705647,-1.1476838,0.0842374 Quadrupole=-8.5799113,35.0907241,-26.5108128,14.6563687,-6.3354333,-6.7552786 PG=C01 [X(H31O15)] 0 -1.5264993126 2.3132573047 1.9035762507 0 3.6610458911 -2.5206494888 -1.7558224226 0 -2.5818876382 -1.2372688552 -1.202251701 0 -1.3759401116 -2.4900743372 -1.6765932619 0 -1.5353706995 -3.0345202827 -2.4558058304 0 1.2642749329 2.2200712881 1.5166814839 0 0.3407223478 2.4306905054 1.7521267203 0 -1.1276710848 -3.1053254469 -0.9493447416 0 1.2837233083 1.2438487678 1.4703810784 0 2.7955710542 -2.5927867158 -1.3430620001 0 2.2454326681 -1.8427468534 -1.6546109896 0 -3.0663519975 -0.4945402947 -0.7834614122 0 -4.0016861849 -0.6191789049 -0.9773984412 0 -0.5783659636 -4.0610024856 0.4776694007 0 -0.5536690778 -5.0139434542 0.3329763674 0 -2.4373522575 -0.4402375801 0.9178099978 0 0.5150986699 2.0022898834 -2.2096162063 0 -0.3909948944 2.0859844858 -1.8070878867 0 1.3893584605 2.632746873 -1.4364737549 0 0.7419798899 -0.4807924745 1.0559816517 0 -0.1976701312 -0.5048252242 1.3524114702 0 1.1595434985 -1.3159699495 1.3348425603 0 -1.904936997 -0.3724654618 1.7360878232 0 -2.0873638205 -1.1966822573 2.2361351107 0 0.7001102621 1.037977887 -2.2143361656 0 0.8505555475 -0.6828854957 -1.6594342213 0 0.0849180505 -1.2500115956 -1.8631516862 0 0.7959739813 -0.5461148262 -0.6829589351 0 -2.0972667425 -2.9195311214 2.5901925068 0 -2.4906351938 -3.4884924405 3.2574961591 0 -1.651320299 -3.4825903391 1.932889296 0 2.088306042 3.0925150525 -0.713605389 0 1.783648312 2.8269856559 0.2304610241 0 2.1839984246 4.0711008997 -0.8160156379 0 2.3646652484 5.7378332762 -0.9755191356 0 3.2078197193 6.1850551454 -0.84491174 0 1.8364877512 6.3019451763 -1.5504445883 0 -1.8238356586 2.0946260157 -0.9416373269 0 -1.7878340326 2.3210276725 0.0042885916 0 -2.3418832509 1.274767928 -0.9984371466 0 1.8684616217 -3.0718064052 1.0871130071 0 2.4683497015 -3.4554254304 1.7357948163 0 -2.0282085944 2.8721541418 2.5063568063 0 2.3735277209 -2.9614500661 0.2384976768 0 -1.763548459 1.3815199075 2.1021958892 0 0.3428437913 -3.7966871779 0.7237324477 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5265,2.3133,1.9036;3.661,-2.5206,-1.7558;-2.5819,-1.2373,-1.2023;-1.3759,-2.4901,-1.6766;-1.5354,-3.0345,-2.4558;1.2643,2.2201,1.5167;.3407,2.4307,1.7521;-1.1277,-3.1053,-.9493;1.2837,1.2438,1.4704;2.7956,-2.5928,-1.3431;2.2454,-1.8427,-1.6546;-3.0664,-.4945,-.7835;-4.0017,-.6192,-.9774;-.5784,-4.061,.4777;-.5537,-5.0139,.333;-2.4374,-.4402,.9178;.5151,2.0023,-2.2096;-.391,2.086,-1.8071;1.3894,2.6327,-1.4365;.742,-.4808,1.056;-.1977,-.5048,1.3524;1.1595,-1.316,1.3348;-1.9049,-.3725,1.7361;-2.0874,-1.1967,2.2361;.7001,1.038,-2.2143;.8506,-.6829,-1.6594;.0849,-1.25,-1.8632;.796,-.5461,-.683;-2.0973,-2.9195,2.5902;-2.4906,-3.4885,3.2575;-1.6513,-3.4826,1.9329;2.0883,3.0925,-.7136;1.7836,2.827,.2305;2.184,4.0711,-.816;2.3647,5.7378,-.9755;3.2078,6.1851,-.8449;1.8365,6.3019,-1.5504;-1.8238,2.0946,-.9416;-1.7878,2.321,.0043;-2.3419,1.2748,-.9984;1.8685,-3.0718,1.0871;2.4684,-3.4554,1.7358;-2.0282,2.8722,2.5064;2.3735,-2.9615,.2385;-1.7635,1.3815,2.1022;.3428,-3.7967,.7237; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF190/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF190 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1433.1240987782 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0465738190 0.000000 7.979253 0.000000 4.833865 6.397478 0.000000 5.992685 5.037702 1.802451 0.000000 6.899494 5.268471 2.428314 0.963853 0.000000 2.819006 6.239249 5.842839 6.273214 7.157472 0.000000 1.877031 6.917082 5.542917 6.238347 7.148073 0.976086 0.000000 6.136714 4.891223 2.380828 0.984409 1.562260 6.337392 6.332582 0.000000 3.037868 5.498318 5.314307 5.560525 6.454973 0.977513 1.541825 5.530390 0.000000 7.300015 0.961572 5.547461 4.186084 4.493371 5.804016 6.390759 3.976121 4.992085 0.000000 6.645340 1.572818 4.886129 3.678839 4.044343 5.246547 5.787577 3.670059 4.496391 0.980956 0.000000 4.180316 7.092848 0.980682 2.763572 3.404723 5.604829 5.156970 3.256102 5.198553 6.251234 5.549020 0.000000 4.798515 7.933410 1.564743 3.299040 3.755300 6.481676 5.967288 3.800220 6.115395 7.087422 6.401736 0.963326 0.000000 6.600254 5.033268 3.848338 2.782946 3.251892 6.627727 6.679150 1.803171 5.709142 4.105383 4.176256 4.527712 5.067790 0.000000 7.556524 5.323854 4.553446 3.329327 3.557971 7.552288 7.631284 2.369947 6.620398 4.459654 4.673538 5.290086 5.737583 0.964180 0.000000 3.063188 6.976165 2.269540 3.472658 4.350305 4.597601 4.081178 3.507738 4.121636 6.093316 5.523844 1.814639 2.463935 4.093836 4.980871 0.000000 4.602518 5.528100 4.593566 4.903211 5.443757 3.807097 3.988652 5.511326 3.835153 5.202519 4.252810 4.592915 5.365800 6.721658 7.538871 4.946079 0.000000 3.887165 6.135368 4.026146 4.682677 5.286776 3.715554 3.649965 5.313014 3.775669 5.679826 4.733807 3.855445 4.587307 6.560539 7.417231 4.241986 0.995007 0.000000 4.445248 5.640926 5.550016 5.826477 6.458405 2.984472 3.362683 6.284760 3.223353 5.412242 4.561852 5.482673 6.312617 7.234788 8.085678 5.443308 1.326482 1.898937 0.000000 3.697449 4.537423 4.089006 3.998720 4.903112 2.789212 3.020324 3.795405 1.854616 3.799101 3.385647 4.229318 5.162960 3.859490 4.769790 3.182592 4.108686 4.008634 4.040490 0.000000 3.164042 5.349239 3.570332 3.808465 4.763541 3.096664 3.011128 3.595217 2.294843 4.537031 4.098899 3.576506 4.462245 3.681915 4.636608 2.282373 4.413809 4.090490 4.487861 0.985591 0.000000 4.550777 4.154633 4.521211 4.108034 4.958326 3.542262 3.857727 3.694679 2.566411 3.387923 3.223892 4.797932 5.698269 3.360101 4.196885 3.725384 4.897892 4.883563 4.829635 0.974497 1.581232 0.000000 2.717421 6.912908 3.136875 4.050987 4.979467 4.100401 3.591786 3.909503 3.584777 6.042000 5.557350 2.777034 3.438056 4.116881 5.033683 0.978590 5.202366 4.570568 5.472552 2.735041 1.754847 3.231445 0.000000 3.569992 7.122698 3.474004 4.181917 5.069187 4.839969 4.391776 3.835520 4.231643 6.213116 5.859047 3.251059 3.784830 3.684238 4.532738 1.559706 6.063905 5.477337 6.343515 3.148086 2.197857 3.371790 0.981152 0.000000 4.851941 4.652011 4.119778 4.128717 4.651981 3.954253 4.219198 4.701909 3.736325 4.281650 3.316608 4.310714 5.136446 5.906014 6.684797 4.673236 0.981911 1.566742 1.903529 3.606022 3.988476 4.283552 4.937760 5.707049 0.000000 5.227074 3.359393 3.506854 2.867666 3.443405 4.322734 4.646830 3.207152 3.700768 2.744248 1.814107 4.018080 4.900355 4.245080 4.969870 4.184663 2.761412 3.038073 3.366517 2.725090 3.194010 3.076030 4.383910 4.906202 1.814365 0.000000 5.429714 3.796674 2.747509 1.925270 2.482145 4.985542 5.165582 2.397416 4.332310 3.069394 2.250033 3.415695 4.228811 3.717668 4.404311 3.840746 3.298872 3.370238 4.118183 3.089461 3.312855 3.374365 4.205251 4.639591 2.395138 0.974338 0.000000 4.501117 3.641217 3.486733 3.079529 3.843217 3.565040 3.872760 3.212621 2.842313 2.936493 2.174004 3.863978 4.807242 3.948456 4.776521 3.609442 2.983947 3.098469 3.320399 1.741005 2.265340 2.190065 3.629995 4.154273 2.205370 0.987517 1.547232 0.000000 5.308417 7.225311 4.177020 4.348587 5.078489 6.234413 5.938941 3.674637 5.478942 6.286264 6.167403 4.266292 4.652541 2.841262 3.444457 3.009887 7.354382 6.877690 7.694049 4.045067 3.312306 3.841110 2.693330 1.758881 6.824272 5.634853 5.232734 4.971666 0.000000 6.035144 7.994577 4.996567 5.156028 5.810374 7.051063 6.731972 4.438693 6.311467 7.064800 7.019089 5.062068 5.333907 3.422277 3.825135 3.843023 8.310983 7.818778 8.634655 4.933835 4.217737 4.662645 3.516724 2.541299 7.785290 6.573522 6.153479 5.914945 0.961119 0.000000 5.797266 6.538590 3.966930 3.753570 4.413033 6.418277 6.242419 2.953610 5.582797 5.594502 5.544721 4.278939 4.710957 1.898277 2.471761 3.302142 7.206777 6.825311 7.615490 3.937975 3.364095 3.599008 3.126648 2.346799 6.569950 5.196395 4.733800 4.631933 0.973628 1.568141 0.000000 4.530309 5.921769 6.387215 6.640305 7.328496 2.532660 3.093848 6.986509 2.972325 5.763601 5.026628 6.280314 7.136825 7.726777 8.590113 5.968538 2.429325 2.890630 1.105646 4.208629 4.736557 4.949089 5.826927 6.673410 2.898345 4.084148 4.918593 3.861436 8.036094 8.946844 8.013785 0.000000 3.744370 6.005593 6.134226 6.472324 7.251839 1.514086 2.134140 6.712677 2.072112 5.733576 5.056990 5.965155 6.841423 7.285918 8.182526 5.381825 2.871118 3.070792 1.723910 3.564822 4.035512 4.332810 5.109703 5.932737 3.217396 4.094089 4.887822 3.631480 7.324772 8.204737 7.382955 1.026929 0.000000 4.924834 6.820270 7.144343 7.514172 8.186115 3.116677 3.561456 7.904810 3.745859 6.712615 5.973325 6.957896 7.764500 8.685355 9.557878 6.686943 3.001221 3.399044 1.756497 5.128696 5.595849 5.890351 6.555754 7.437049 3.654731 5.008973 5.815227 4.823173 8.876960 9.777175 8.906425 0.988572 1.674281 0.000000 5.929424 8.395952 8.554054 9.065434 9.713687 4.449334 4.740632 9.507815 5.229413 8.349850 7.611871 8.268937 8.996779 10.333943 11.217377 8.050629 4.347203 4.649857 3.287136 6.740283 7.138320 7.519723 7.932091 8.844365 5.137514 6.632186 7.403723 6.483393 10.371745 11.252442 10.469154 2.672580 3.203904 1.684066 0.000000 6.705131 8.764957 9.420154 9.846848 10.492541 5.007553 5.390743 10.252734 5.786039 8.801625 8.125725 9.164388 9.914239 11.003005 11.872396 8.880859 5.158361 5.538920 4.034308 7.357125 7.821770 8.075404 8.706487 9.592803 5.886963 7.306761 8.128317 7.152054 11.083202 11.953228 11.170980 3.291558 3.802804 2.349010 0.963315 0.000000 6.256962 9.011624 8.745458 9.361368 9.967883 5.137741 5.303857 9.881513 5.917371 8.948693 8.155617 8.415362 9.072740 10.832149 11.717912 8.355538 4.546165 4.775130 3.698098 7.348261 7.674405 8.174091 8.327503 9.271689 5.425998 7.054913 7.758726 6.980768 10.846886 11.734264 10.956074 3.326282 3.905094 2.374198 0.963189 1.546606 0.000000 2.869050 7.214402 3.426965 4.664788 5.355750 3.949113 3.471976 5.246351 4.024746 6.593322 5.707029 2.876221 3.479806 6.438741 7.332784 3.203042 2.662125 1.673951 3.295308 4.148093 3.829389 5.071004 3.641885 4.582619 3.017709 3.922011 3.959688 3.728784 6.139247 7.017731 6.276783 4.043839 3.863173 4.470455 5.551364 6.485254 5.609826 0.000000 1.917198 7.498675 3.840278 5.112898 5.898957 3.407770 2.756396 5.548922 3.569903 6.853359 6.029611 3.191016 3.809155 6.512850 7.445334 2.980097 3.210369 2.299454 3.502502 3.918700 3.511624 4.866740 3.204333 4.176738 3.571887 4.330423 4.443743 3.920316 5.852017 6.695358 6.117199 4.016843 3.614227 4.417138 5.466062 6.372473 5.603625 0.973309 0.000000 3.188259 7.142407 2.531693 3.945501 4.619995 4.497088 4.012248 4.545541 4.386461 6.439735 5.585063 1.923934 2.518417 5.810278 6.672201 2.573395 3.187254 2.262289 3.994765 4.100346 3.645695 4.941266 3.222100 4.078640 3.284540 3.802761 3.607161 3.641605 5.525418 6.389346 5.630454 4.797073 4.575979 5.323191 6.486222 7.411727 6.560183 0.971477 1.551480 0.000000 6.418044 3.405791 5.330322 4.301468 4.913221 5.343551 5.749235 3.622857 4.371921 2.644758 3.028159 5.873137 6.688514 2.708670 3.194892 5.049144 6.200522 6.331220 6.256194 2.825470 3.305855 1.909685 4.684671 4.526024 5.399531 3.779762 3.899234 3.265349 4.243753 4.887322 3.643205 6.425712 5.961275 7.398823 9.061480 9.550711 9.737810 6.666402 6.604821 6.400721 0.000000 7.018880 3.806274 6.249579 5.230187 5.811751 5.805951 6.258868 4.501545 4.853551 3.214122 3.761021 6.763610 7.567501 3.351429 3.678244 5.816044 7.011998 7.171826 6.949342 3.505844 3.995083 2.539883 5.350727 5.109480 6.238660 4.672453 4.847372 4.136581 4.675685 5.187311 4.124471 7.001394 6.496425 7.952433 9.585300 10.007284 10.315275 7.509632 7.381099 7.279361 0.963233 0.000000 0.963028 8.922787 5.563065 6.831985 7.730120 3.499302 2.524992 6.962981 3.833212 8.243328 7.603154 4.820298 5.312304 7.367922 8.311942 3.696325 5.428211 4.680207 5.223312 4.584734 4.010792 5.392086 3.337075 4.078229 5.752640 6.187035 6.367901 5.461896 5.792704 6.421516 6.391689 5.230909 4.439819 5.497119 6.295468 7.044310 6.569397 3.540478 2.573299 3.864404 7.247686 7.800709 0.000000 6.767957 2.414399 5.441020 4.236541 4.748063 5.450904 5.958066 3.700008 4.515501 1.677905 2.202672 6.059896 6.899854 3.159097 3.576330 5.473805 5.838299 6.107667 5.921922 3.079593 3.726509 2.320201 5.220237 5.196587 4.981179 3.333684 3.547349 3.028465 5.051755 5.749105 4.397949 6.135010 5.818420 7.113698 8.783590 9.248155 9.449826 6.676412 6.728771 6.458378 0.993689 1.579526 7.651758 0.000000 0.981721 7.716052 4.295010 5.423904 6.350500 3.195890 2.377239 5.463334 3.115126 6.960638 6.370355 3.680206 4.300693 5.802137 6.745065 2.274991 4.916229 4.202698 4.901895 3.292483 2.563679 4.050895 1.797357 2.601907 4.981976 5.024457 5.105465 4.245470 4.341492 5.057706 4.868350 5.068829 4.263258 5.597583 6.744772 7.514912 7.107224 3.126832 2.298800 3.155914 5.835581 6.437333 1.566966 6.280936 0.000000 6.497530 4.334389 4.337521 3.228470 3.770683 6.138337 6.311722 2.332291 5.181674 3.425914 3.618597 4.979802 5.644940 0.989463 1.561454 4.362672 6.500949 6.445882 6.862893 3.356316 3.394665 2.682240 4.219322 3.866949 5.668675 3.953861 3.639238 3.570760 3.194873 3.813600 2.353170 7.250771 6.796490 8.225738 9.893548 10.502567 10.458739 6.494269 6.517962 5.991100 1.727717 2.378761 7.298841 2.248722 5.757680 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4959,-2.7675,-1.18;-1.1386,4.6396,.1848;-1.6587,-1.4035,2.2192;-2.4545,.2137,2.1992;-2.8888,.5412,2.9949;2.2077,-.1602,-1.9813;2.1258,-1.1195,-1.8207;-3.0911,.3398,1.459;1.2921,.1744,-1.9094;-1.5027,3.7497,.171;-.8848,3.1597,.6532;-1.1481,-2.2143,2.0104;-1.4828,-2.916,2.5792;-4.0844,.564,-.0291;-4.9607,.9339,.1292;-1.2043,-2.3363,.2007;2.403,.6846,1.7258;2.1781,-.2847,1.7321;3.1091,.9554,.636;-.4242,.3917,-1.2411;-.7434,-.5329,-1.1202;-1.1529,.9049,-1.6353;-1.1309,-2.2075,-.7666;-2.0434,-2.3051,-1.1137;1.5358,1.1438,1.6908;-.1501,1.5906,1.1907;-.859,1.1763,1.7153;-.1918,1.1262,.3202;-3.7412,-1.9202,-1.3646;-4.4938,-2.3441,-1.7862;-4.0527,-1.1066,-.93;3.6146,1.1453,-.3288;3.1294,.5992,-1.0506;4.5869,.9672,-.3133;6.2452,.6736,-.3079;6.8723,1.2203,-.7935;6.7345,.2611,.4119;1.6678,-1.8672,1.5387;1.7402,-2.2685,.6549;.7604,-2.0446,1.8369;-2.5949,2.1568,-1.6358;-2.9056,2.548,-2.4593;1.7975,-3.6075,-1.5418;-2.2197,2.8884,-1.0778;.5152,-2.7639,-1.2262;-3.6291,1.1905,-.6449; 0.3589337 0.1908695 0.1667057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.49D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55468141873 -1147.55468142 1 1.143869231955e+03 -5.563467563013e+03 1.838966124680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12072.700S Tue Nov 5 13:19:54 2024 -19.26481 -19.26413 -19.26061 -19.25938 -19.25528 -19.25499 -19.24348 -19.23592 -19.23515 -19.23472 -19.23367 -19.23309 -19.22926 -19.22267 -19.21449 -1.16833 -1.16052 -1.15154 -1.14677 -1.14402 -1.14129 -1.13631 -1.13086 -1.12749 -1.12456 -1.12116 -1.11481 -1.11044 -1.10580 -1.09968 -0.68491 -0.68032 -0.67584 -0.67017 -0.66972 -0.66907 -0.66599 -0.66343 -0.65457 -0.65134 -0.64808 -0.64654 -0.64398 -0.63747 -0.63285 -0.62867 -0.56110 -0.55613 -0.55358 -0.55192 -0.53156 -0.52877 -0.52340 -0.51835 -0.51593 -0.51070 -0.49647 -0.49224 -0.48685 -0.48328 -0.47133 -0.46277 -0.45832 -0.45423 -0.45148 -0.44899 -0.43967 -0.43829 -0.43441 -0.43200 -0.43107 -0.43037 -0.42858 -0.42223 -0.41068 -0.12166 -0.09214 -0.08728 -0.07975 -0.07599 -0.05974 -0.05241 -0.04463 -0.03906 -0.02571 -0.01718 -0.00641 -0.00041 0.00011 0.00652 0.00916 0.01058 0.01386 0.02091 0.02359 0.02992 0.03366 0.03702 0.04356 0.04688 0.05050 0.05496 0.05904 0.06623 0.06723 0.07418 0.07943 0.07962 0.08289 0.08716 0.09097 0.09372 0.09824 0.10043 0.10449 0.11624 0.12050 0.12282 0.12753 0.12875 0.13060 0.13456 0.13815 0.13973 0.14422 0.14669 0.14995 0.15457 0.15742 0.15997 0.16119 0.16175 0.16578 0.16853 0.17045 0.17274 0.17534 0.17978 0.18066 0.18591 0.19142 0.19730 0.20083 0.20894 0.21908 0.22485 0.22950 0.23401 0.24276 0.24647 0.25353 0.25808 0.27617 0.27909 0.29051 0.29656 0.31484 0.33319 0.33961 0.34345 0.35059 0.35367 0.36990 0.38007 0.38301 0.38952 0.40812 0.41328 0.42043 0.42607 0.42748 0.43918 0.44179 0.44576 0.45606 0.46181 0.46775 0.47205 0.47973 0.48620 0.49361 0.49772 0.50455 0.50735 0.51800 0.52142 0.53251 0.53684 0.54564 0.55014 0.55507 0.55838 0.56278 0.59078 0.60120 0.60730 0.61686 0.80720 0.81949 0.82657 0.83171 0.84247 0.85195 0.85481 0.86660 0.87419 0.88562 0.88732 0.89015 0.89376 0.89784 0.90776 0.91309 0.91853 0.92208 0.92807 0.93399 0.94054 0.94602 0.94793 0.95377 0.95451 0.96027 0.96457 0.96930 0.97344 0.97619 0.98510 0.98732 0.98863 0.99759 1.00058 1.01139 1.01510 1.02153 1.02743 1.03689 1.04344 1.05541 1.08052 1.09816 1.10553 1.11211 1.13196 1.13647 1.14899 1.15522 1.16172 1.16325 1.17507 1.18038 1.18222 1.18936 1.19361 1.21485 1.21792 1.21978 1.22690 1.23392 1.23936 1.24558 1.25176 1.26137 1.27000 1.27877 1.29527 1.30114 1.30591 1.30901 1.31663 1.32185 1.32462 1.33255 1.33557 1.35176 1.36032 1.37892 1.38191 1.39935 1.40310 1.41205 1.42689 1.43388 1.44485 1.45287 1.45863 1.46193 1.47918 1.49285 1.49782 1.50394 1.50783 1.51452 1.52401 1.52602 1.54371 1.55232 1.56226 1.57199 1.58067 1.58610 1.60737 1.61506 1.62503 1.63461 1.64663 1.65617 1.66442 1.68539 1.68627 1.69150 1.70805 1.72588 1.74322 1.76239 1.77245 1.78582 1.84142 1.85964 1.89632 1.90996 1.91658 1.91994 1.92904 1.93725 1.93990 1.96774 2.01395 2.08860 2.10430 2.10895 2.12013 2.13393 2.15435 2.15878 2.16597 2.17844 2.18487 2.20097 2.21508 2.22204 2.22991 2.23736 2.24446 2.24809 2.26058 2.26852 2.29348 2.30753 2.33186 2.36655 2.36975 2.39887 2.41690 2.42453 2.42768 2.43826 2.44709 2.45146 2.47945 2.53805 2.55246 2.56044 2.56820 2.57757 2.58799 2.59324 2.60062 2.62659 2.64121 2.64147 2.66449 2.67756 2.69243 2.71745 2.72837 2.75201 2.75744 2.77437 2.78946 2.79964 2.94729 2.95700 2.96536 2.97168 2.97526 2.97828 2.98233 2.98887 2.99743 3.00296 3.00346 3.01000 3.01236 3.01815 3.02850 3.03037 3.03967 3.04579 3.05187 3.05298 3.06397 3.06553 3.07541 3.08659 3.09352 3.09987 3.12894 3.16239 3.16609 3.17528 3.17771 3.18680 3.19449 3.19754 3.20280 3.21128 3.21707 3.22408 3.22853 3.24822 3.25306 3.26172 3.26744 3.28084 3.50872 3.56694 3.57767 3.58420 3.59020 3.59257 3.59851 3.61140 3.61345 3.63863 3.64449 3.64674 3.65509 3.66881 3.67525 3.73773 3.76737 3.77419 3.77885 3.78575 3.78870 3.79494 3.80110 3.81635 3.81932 3.83034 3.83697 3.84880 3.85770 3.87593 3.88479 4.81811 4.84562 4.85926 4.87314 4.88880 4.89721 4.90942 4.91358 4.92388 4.93620 4.94484 4.99261 5.01338 5.04211 5.11320 5.23564 5.24366 5.27147 5.28519 5.29376 5.30453 5.31569 5.32428 5.34289 5.35453 5.37410 5.39613 5.40438 5.43832 5.49790 5.52875 5.53572 5.54186 5.54462 5.54663 5.56062 5.57442 5.58008 5.59387 5.60322 5.62170 5.63462 5.66996 5.67744 5.80561 49.73141 49.75898 49.77395 49.77907 49.78105 49.79239 49.79999 49.80626 49.81234 49.81628 49.83178 49.83514 49.84193 49.86301 49.87434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.705046 0.317055 0.386113 -0.706849 0.309767 -0.620111 0.354546 0.374430 0.332002 -0.666011 0.362156 -0.712078 0.319701 -0.679563 0.304765 0.368264 -0.670184 0.405367 0.496170 -0.765813 0.373666 0.385800 -0.788075 0.452627 0.376986 -0.783184 0.394620 0.412541 -0.694426 0.333224 0.357837 -0.726360 0.468330 0.508873 -0.615404 0.309437 0.305241 -0.630673 0.334426 0.343186 -0.725460 0.326972 0.327251 0.402679 0.359711 0.385494 1.00000 -2.8556 0.6580 -0.0071 2.9305 9.7815 -61.1258 -82.4017 0.9941 -4.3939 -3.1547 54.3635 -16.5438 -37.8197 0.9941 -4.3939 -3.1547 242.8876 11.2131 25.2556 -28.5023 54.0311 -27.4524 -78.4782 -7.3843 -31.6168 14.4386 -179.7690 -1339.9486 -1074.1604 420.5651 51.9551 -72.8551 0.1638 -71.5578 -61.0472 -897.7345 -790.2208 -391.9992 -30.5111 -11.2646 -8.6941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF190 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5546814 RMSD=1.493e-09 Dipole=-0.0705647,-1.1476838,0.0842374 Quadrupole=-8.5799113,35.0907241,-26.5108128,14.6563687,-6.3354333,-6.7552786 PG=C01 [X(H31O15)] 0 -1.5264993126 2.3132573047 1.9035762507 0 3.6610458911 -2.5206494888 -1.7558224226 0 -2.5818876382 -1.2372688552 -1.202251701 0 -1.3759401116 -2.4900743372 -1.6765932619 0 -1.5353706995 -3.0345202827 -2.4558058304 0 1.2642749329 2.2200712881 1.5166814839 0 0.3407223478 2.4306905054 1.7521267203 0 -1.1276710848 -3.1053254469 -0.9493447416 0 1.2837233083 1.2438487678 1.4703810784 0 2.7955710542 -2.5927867158 -1.3430620001 0 2.2454326681 -1.8427468534 -1.6546109896 0 -3.0663519975 -0.4945402947 -0.7834614122 0 -4.0016861849 -0.6191789049 -0.9773984412 0 -0.5783659636 -4.0610024856 0.4776694007 0 -0.5536690778 -5.0139434542 0.3329763674 0 -2.4373522575 -0.4402375801 0.9178099978 0 0.5150986699 2.0022898834 -2.2096162063 0 -0.3909948944 2.0859844858 -1.8070878867 0 1.3893584605 2.632746873 -1.4364737549 0 0.7419798899 -0.4807924745 1.0559816517 0 -0.1976701312 -0.5048252242 1.3524114702 0 1.1595434985 -1.3159699495 1.3348425603 0 -1.904936997 -0.3724654618 1.7360878232 0 -2.0873638205 -1.1966822573 2.2361351107 0 0.7001102621 1.037977887 -2.2143361656 0 0.8505555475 -0.6828854957 -1.6594342213 0 0.0849180505 -1.2500115956 -1.8631516862 0 0.7959739813 -0.5461148262 -0.6829589351 0 -2.0972667425 -2.9195311214 2.5901925068 0 -2.4906351938 -3.4884924405 3.2574961591 0 -1.651320299 -3.4825903391 1.932889296 0 2.088306042 3.0925150525 -0.713605389 0 1.783648312 2.8269856559 0.2304610241 0 2.1839984246 4.0711008997 -0.8160156379 0 2.3646652484 5.7378332762 -0.9755191356 0 3.2078197193 6.1850551454 -0.84491174 0 1.8364877512 6.3019451763 -1.5504445883 0 -1.8238356586 2.0946260157 -0.9416373269 0 -1.7878340326 2.3210276725 0.0042885916 0 -2.3418832509 1.274767928 -0.9984371466 0 1.8684616217 -3.0718064052 1.0871130071 0 2.4683497015 -3.4554254304 1.7357948163 0 -2.0282085944 2.8721541418 2.5063568063 0 2.3735277209 -2.9614500661 0.2384976768 0 -1.763548459 1.3815199075 2.1021958892 0 0.3428437913 -3.7966871779 0.7237324477 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5265,2.3133,1.9036;3.661,-2.5206,-1.7558;-2.5819,-1.2373,-1.2023;-1.3759,-2.4901,-1.6766;-1.5354,-3.0345,-2.4558;1.2643,2.2201,1.5167;.3407,2.4307,1.7521;-1.1277,-3.1053,-.9493;1.2837,1.2438,1.4704;2.7956,-2.5928,-1.3431;2.2454,-1.8427,-1.6546;-3.0664,-.4945,-.7835;-4.0017,-.6192,-.9774;-.5784,-4.061,.4777;-.5537,-5.0139,.333;-2.4374,-.4402,.9178;.5151,2.0023,-2.2096;-.391,2.086,-1.8071;1.3894,2.6327,-1.4365;.742,-.4808,1.056;-.1977,-.5048,1.3524;1.1595,-1.316,1.3348;-1.9049,-.3725,1.7361;-2.0874,-1.1967,2.2361;.7001,1.038,-2.2143;.8506,-.6829,-1.6594;.0849,-1.25,-1.8632;.796,-.5461,-.683;-2.0973,-2.9195,2.5902;-2.4906,-3.4885,3.2575;-1.6513,-3.4826,1.9329;2.0883,3.0925,-.7136;1.7836,2.827,.2305;2.184,4.0711,-.816;2.3647,5.7378,-.9755;3.2078,6.1851,-.8449;1.8365,6.3019,-1.5504;-1.8238,2.0946,-.9416;-1.7878,2.321,.0043;-2.3419,1.2748,-.9984;1.8685,-3.0718,1.0871;2.4684,-3.4554,1.7358;-2.0282,2.8722,2.5064;2.3735,-2.9615,.2385;-1.7635,1.3815,2.1022;.3428,-3.7967,.7237; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF190/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF190 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1433.1240987782 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0465738190 0.000000 7.979253 0.000000 4.833865 6.397478 0.000000 5.992685 5.037702 1.802451 0.000000 6.899494 5.268471 2.428314 0.963853 0.000000 2.819006 6.239249 5.842839 6.273214 7.157472 0.000000 1.877031 6.917082 5.542917 6.238347 7.148073 0.976086 0.000000 6.136714 4.891223 2.380828 0.984409 1.562260 6.337392 6.332582 0.000000 3.037868 5.498318 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6.497530 4.334389 4.337521 3.228470 3.770683 6.138337 6.311722 2.332291 5.181674 3.425914 3.618597 4.979802 5.644940 0.989463 1.561454 4.362672 6.500949 6.445882 6.862893 3.356316 3.394665 2.682240 4.219322 3.866949 5.668675 3.953861 3.639238 3.570760 3.194873 3.813600 2.353170 7.250771 6.796490 8.225738 9.893548 10.502567 10.458739 6.494269 6.517962 5.991100 1.727717 2.378761 7.298841 2.248722 5.757680 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4959,-2.7675,-1.18;-1.1386,4.6396,.1848;-1.6587,-1.4035,2.2192;-2.4545,.2137,2.1992;-2.8888,.5412,2.9949;2.2077,-.1602,-1.9813;2.1258,-1.1195,-1.8207;-3.0911,.3398,1.459;1.2921,.1744,-1.9094;-1.5027,3.7497,.171;-.8848,3.1597,.6532;-1.1481,-2.2143,2.0104;-1.4828,-2.916,2.5792;-4.0844,.564,-.0291;-4.9607,.9339,.1292;-1.2043,-2.3363,.2007;2.403,.6846,1.7258;2.1781,-.2847,1.7321;3.1091,.9554,.636;-.4242,.3917,-1.2411;-.7434,-.5329,-1.1202;-1.1529,.9049,-1.6353;-1.1309,-2.2075,-.7666;-2.0434,-2.3051,-1.1137;1.5358,1.1438,1.6908;-.1501,1.5906,1.1907;-.859,1.1763,1.7153;-.1918,1.1262,.3202;-3.7412,-1.9202,-1.3646;-4.4938,-2.3441,-1.7862;-4.0527,-1.1066,-.93;3.6146,1.1453,-.3288;3.1294,.5992,-1.0506;4.5869,.9672,-.3133;6.2452,.6736,-.3079;6.8723,1.2203,-.7935;6.7345,.2611,.4119;1.6678,-1.8672,1.5387;1.7402,-2.2685,.6549;.7604,-2.0446,1.8369;-2.5949,2.1568,-1.6358;-2.9056,2.548,-2.4593;1.7975,-3.6075,-1.5418;-2.2197,2.8884,-1.0778;.5152,-2.7639,-1.2262;-3.6291,1.1905,-.6449; 0.3589337 0.1908695 0.1667057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 8.06D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 919 919 919 919 919 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56746364035 -1147.59778724620 -0.030323605853 -1147.59793474486 -0.000147498658 -1147.59800955723 -0.000074812377 -1147.59802572606 -0.000016168828 -1147.59802604288 -0.000000316817 -1147.59802611048 -0.000000067599 -1147.59802611509 -0.000000004614 -1147.59802611515 -0.000000000054 -1147.59802612 9 1.143751734338e+03 -5.563533376960e+03 1.839106091548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.75051 0.75548 0.75756 0.75956 0.76952 0.77364 0.77436 0.78290 0.78707 0.79134 0.79302 0.79761 0.80522 0.81232 0.81477 0.81571 0.82512 0.82938 0.83009 0.83630 0.83973 0.84173 0.84759 0.85811 0.86577 0.86647 0.86891 0.87255 0.87951 0.88511 0.88780 0.89169 0.89545 0.90128 0.90356 0.90922 0.91071 0.91426 0.92454 0.92780 0.93294 0.93814 0.93997 0.94474 0.95458 0.95741 0.96196 0.96753 0.96997 0.97122 0.97406 0.97981 0.98807 0.99168 0.99600 1.00030 1.00454 1.00942 1.01482 1.02223 1.02657 1.03271 1.03622 1.04102 1.04527 1.04905 1.05410 1.05740 1.06799 1.07078 1.07786 1.08190 1.08713 1.09273 1.09410 1.10390 1.10874 1.11448 1.11629 1.13033 1.13223 1.13526 1.14466 1.14936 1.15170 1.15663 1.16676 1.17064 1.17469 1.17919 1.18308 1.18634 1.19781 1.20310 1.20918 1.21168 1.21795 1.22426 1.23004 1.23974 1.24555 1.25104 1.25690 1.26240 1.27329 1.27793 1.28367 1.29724 1.30147 1.31675 1.31826 1.32431 1.33375 1.33930 1.35049 1.36047 1.36276 1.37891 1.38338 1.39167 1.39260 1.40537 1.40690 1.41305 1.42098 1.42849 1.43124 1.44389 1.44473 1.45079 1.45818 1.47356 1.47446 1.48480 1.49234 1.49912 1.50019 1.50848 1.52017 1.52814 1.52990 1.55121 1.55606 1.57556 1.57939 1.59638 1.60144 1.61359 1.62719 1.64067 1.64312 1.65485 1.66497 1.67844 1.68568 1.70153 1.71913 1.74589 1.75070 1.75648 1.77314 1.79471 1.80614 1.83950 1.86047 1.86869 1.89266 1.91400 1.91997 1.93379 1.95301 1.96464 1.98662 1.99574 2.01016 2.02007 2.03780 2.06354 2.07017 2.07475 2.08800 2.10841 2.11914 2.12362 2.13745 2.14515 2.15971 2.16692 2.18685 2.20352 2.22422 2.24884 2.27167 2.58569 2.59318 2.61313 2.61692 2.61911 2.62701 2.62900 2.64265 2.65308 2.66451 2.68010 2.68232 2.69670 2.70997 2.72006 2.72601 2.72950 2.74298 2.76786 2.79043 2.80934 2.81616 2.82146 2.84377 2.86583 2.89068 2.89852 2.92486 2.94999 2.95437 2.95561 2.98161 3.00895 3.01852 3.04252 3.06609 3.07330 3.07990 3.08400 3.08995 3.10148 3.10640 3.11165 3.12570 3.13688 3.14310 3.14770 3.15383 3.16870 3.17134 3.18097 3.18562 3.19036 3.19541 3.20470 3.20567 3.21361 3.22844 3.23477 3.23713 3.24336 3.24891 3.24957 3.25583 3.26178 3.26785 3.27632 3.28213 3.28672 3.29405 3.29958 3.30792 3.31705 3.31915 3.32915 3.33458 3.33980 3.34442 3.34865 3.35588 3.36135 3.36329 3.36809 3.37108 3.38309 3.38710 3.39428 3.40187 3.40541 3.41896 3.42121 3.42707 3.43312 3.44346 3.44808 3.45703 3.46258 3.46766 3.47554 3.48549 3.50766 3.50984 3.53349 3.55255 3.56375 3.57089 3.62458 3.66563 3.67508 3.70194 3.71663 3.72763 3.74085 3.76022 3.80120 3.80375 3.84303 3.84714 3.86381 3.87204 3.88019 3.88602 3.89030 3.90197 3.90537 3.91212 3.92048 3.92232 3.93272 3.93570 3.94748 3.96305 3.99344 4.00239 4.00449 4.02059 4.03212 4.03542 4.04363 4.05352 4.06399 4.07304 4.09114 4.09590 4.10107 4.10538 4.11412 4.12196 4.14775 4.16426 4.19374 4.20768 4.21557 4.22030 4.22676 4.23332 4.23979 4.25403 4.26715 4.27212 4.28825 4.30051 4.31375 4.31887 4.32950 4.33584 4.35240 4.36587 4.42375 4.45812 4.50390 4.52210 4.53011 4.53432 4.53976 4.54331 4.55242 4.60589 4.62051 4.62895 4.64507 4.65888 4.66091 4.67869 4.69406 4.70395 4.71263 4.72222 4.72646 4.73339 4.74290 4.76134 4.77659 4.78197 4.79433 4.80327 4.81517 4.82389 4.82724 4.90715 4.91093 4.97348 4.97645 4.98751 5.00175 5.01925 5.02561 5.04228 5.04922 5.05055 5.05786 5.05947 5.06948 5.07536 5.08207 5.09252 5.09664 5.10203 5.10678 5.11126 5.11369 5.11677 5.12785 5.12874 5.13630 5.13887 5.14286 5.15940 5.16098 5.16637 5.17106 5.17534 5.18148 5.20036 5.20434 5.21209 5.21499 5.22788 5.22911 5.23697 5.24095 5.25052 5.25258 5.25859 5.26884 5.27078 5.27982 5.29087 5.29199 5.29854 5.30829 5.31209 5.32181 5.32830 5.33427 5.33779 5.35027 5.35811 5.35984 5.36622 5.36831 5.37156 5.37941 5.38335 5.38898 5.39723 5.40762 5.41144 5.41573 5.42884 5.43643 5.43748 5.44603 5.44861 5.45386 5.46229 5.46241 5.46403 5.47073 5.47328 5.47796 5.48454 5.49388 5.49543 5.50044 5.50560 5.51521 5.52352 5.53130 5.53706 5.56478 5.57702 5.58678 5.58930 5.60603 5.61821 5.62648 5.63179 5.64715 5.66247 5.66338 5.66510 5.67050 5.68631 5.69363 5.70543 5.70981 5.71658 5.71985 5.72972 5.73858 5.75258 5.76349 5.77639 5.78929 5.81942 5.84195 5.86686 6.57405 6.68472 6.80887 6.83507 6.84162 6.85471 6.85973 6.86532 6.86986 6.87188 6.88257 6.88967 6.89048 6.89579 6.89933 6.90629 6.92499 6.92986 6.93046 6.93241 6.94286 6.96120 6.96642 6.97612 6.98551 7.00155 7.00745 7.02180 7.03734 7.05209 7.09591 14.22011 14.22658 14.23635 14.24716 14.24867 14.25453 14.25853 14.25915 14.26784 14.27898 14.27968 14.28683 14.28962 14.29442 14.29727 14.30243 14.30421 14.31015 14.31065 14.31411 14.31566 14.32183 14.32421 14.32923 14.33476 14.33992 14.34342 14.34829 14.34947 14.35155 14.35843 14.36112 14.36681 14.36740 14.37367 14.37895 14.38269 14.38907 14.39850 14.40076 14.41236 14.41341 14.43335 14.43946 14.45590 14.53903 14.54537 14.55226 14.55955 14.56227 14.56804 14.58018 14.58197 14.58745 14.59258 14.60054 14.60383 14.61553 14.63942 14.71947 14.79865 14.91842 14.92177 14.92940 14.93418 14.94063 14.94230 14.95308 14.96390 14.96455 14.97123 14.97761 14.98107 14.98982 14.99858 49.85350 49.87588 49.88214 49.89538 49.90866 49.91586 49.92024 49.92697 49.94818 49.95703 49.96513 49.97539 49.99430 49.99819 50.03042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.648736 0.255232 0.411512 -0.680313 0.267870 -0.688000 0.351569 0.411746 0.343252 -0.645250 0.396842 -0.682682 0.270337 -0.708841 0.271652 0.374835 -0.770100 0.456753 0.630858 -0.783022 0.424853 0.357038 -0.750831 0.402403 0.376510 -0.835470 0.360657 0.493280 -0.624853 0.258408 0.366593 -0.847273 0.568821 0.491408 -0.503604 0.253250 0.248310 -0.640487 0.325238 0.329547 -0.707951 0.278647 0.284548 0.441328 0.365235 0.448879 1.00000 -2.4619 0.6713 0.0050 2.5518 8.6200 -61.0570 -81.5842 0.8575 -4.4306 -3.0462 53.2937 -16.3832 -36.9105 0.8575 -4.4306 -3.0462 241.1298 11.3862 25.0047 -27.6446 53.0293 -27.4408 -74.8620 -7.2103 -30.5753 13.5663 -282.9454 -1344.0037 -1067.8217 404.2672 42.4267 -73.7517 0.6020 -69.2535 -60.0643 -893.6312 -784.5197 -391.6459 -30.4936 -11.0313 -8.2955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF190 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5980261 RMSD=5.235e-09 Dipole=-0.0270054,-1.0021853,0.0529395 Quadrupole=-8.5279061,34.4472122,-25.9193061,14.3780398,-6.1084301,-6.5163479 PG=C01 [X(H31O15)] 0 -1.5264993126 2.3132573047 1.9035762507 0 3.6610458911 -2.5206494888 -1.7558224226 0 -2.5818876382 -1.2372688552 -1.202251701 0 -1.3759401116 -2.4900743372 -1.6765932619 0 -1.5353706995 -3.0345202827 -2.4558058304 0 1.2642749329 2.2200712881 1.5166814839 0 0.3407223478 2.4306905054 1.7521267203 0 -1.1276710848 -3.1053254469 -0.9493447416 0 1.2837233083 1.2438487678 1.4703810784 0 2.7955710542 -2.5927867158 -1.3430620001 0 2.2454326681 -1.8427468534 -1.6546109896 0 -3.0663519975 -0.4945402947 -0.7834614122 0 -4.0016861849 -0.6191789049 -0.9773984412 0 -0.5783659636 -4.0610024856 0.4776694007 0 -0.5536690778 -5.0139434542 0.3329763674 0 -2.4373522575 -0.4402375801 0.9178099978 0 0.5150986699 2.0022898834 -2.2096162063 0 -0.3909948944 2.0859844858 -1.8070878867 0 1.3893584605 2.632746873 -1.4364737549 0 0.7419798899 -0.4807924745 1.0559816517 0 -0.1976701312 -0.5048252242 1.3524114702 0 1.1595434985 -1.3159699495 1.3348425603 0 -1.904936997 -0.3724654618 1.7360878232 0 -2.0873638205 -1.1966822573 2.2361351107 0 0.7001102621 1.037977887 -2.2143361656 0 0.8505555475 -0.6828854957 -1.6594342213 0 0.0849180505 -1.2500115956 -1.8631516862 0 0.7959739813 -0.5461148262 -0.6829589351 0 -2.0972667425 -2.9195311214 2.5901925068 0 -2.4906351938 -3.4884924405 3.2574961591 0 -1.651320299 -3.4825903391 1.932889296 0 2.088306042 3.0925150525 -0.713605389 0 1.783648312 2.8269856559 0.2304610241 0 2.1839984246 4.0711008997 -0.8160156379 0 2.3646652484 5.7378332762 -0.9755191356 0 3.2078197193 6.1850551454 -0.84491174 0 1.8364877512 6.3019451763 -1.5504445883 0 -1.8238356586 2.0946260157 -0.9416373269 0 -1.7878340326 2.3210276725 0.0042885916 0 -2.3418832509 1.274767928 -0.9984371466 0 1.8684616217 -3.0718064052 1.0871130071 0 2.4683497015 -3.4554254304 1.7357948163 0 -2.0282085944 2.8721541418 2.5063568063 0 2.3735277209 -2.9614500661 0.2384976768 0 -1.763548459 1.3815199075 2.1021958892 0 0.3428437913 -3.7966871779 0.7237324477